|
| |
- [ Back ] [ Up ] [ Next ]
- --------------------------------------------------------------------------
- QSBR for dehalogenation of haloalkenes data set
-
-
SOURCE: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk University, Kotlarska 2, 611 37
Brno, Czech Republic, jiri@chemi.muni.cz;
-
ORIGINAL REFERENCE: Damborsky J., Berglund A., Kuty M., Ansorgova A.,
Nagata Y., Sjostrom M., Mechanism-based Quantitative Structure-Biodegradability Relationships for hydrolytic dehalogenation of
chloro- and bromo-alkenes, Quantitative Structure-Activity Relationships 17: 450-458,
1998
-
REMARKS: n.a. - not applicable
-
DATA: 18 properties (x variables),
1 biological response (y variable), 13 compounds
(objects)
|
|
logk
|
Mw
|
logP
|
HF
|
EE
|
DIP
|
BCLU
|
BCHO
|
HARD
|
HOMO
|
LUMO
|
CX
|
AV1
|
BO1-X
|
BO1-2
|
BO2-3
|
DN1
|
DN3
|
Q1
|
Q3
|
av1
|
av3
|
bv1-x
|
q1
|
q3
|
qx
|
9
|
3-chloropropene
|
1.6721
|
76.5
|
1.48
|
-8.45
|
-2237.16
|
1.58
|
-1.8975
|
1.7936
|
5.5126
|
-10.3877
|
0.6375
|
1.75
|
3.911
|
0.9595
|
1.0019
|
1.8356
|
-0.4896
|
-0.4666
|
-0.090
|
-0.204
|
3.9089
|
3.9265
|
0.9740
|
-0.204
|
-0.316
|
-0.126
|
11
|
3-chloro-2-methylpropene
|
1.9294
|
90.6
|
2.02
|
-15.10
|
-3187.84
|
1.53
|
-1.9090
|
1.8600
|
5.3104
|
-10.0291
|
0.5917
|
1.77
|
3.904
|
0.9540
|
0.9912
|
1.8145
|
-0.5032
|
-0.4746
|
-0.079
|
-0.207
|
3.9065
|
3.9238
|
0.9573
|
-0.191
|
-0.293
|
-0.131
|
13
|
trans-1,3-dichloropropene
|
0.0000
|
111.0
|
1.63
|
-13.85
|
-3216.91
|
1.60
|
-2.0211
|
1.4000
|
5.1811
|
-10.1529
|
0.2093
|
1.76
|
3.904
|
0.9522
|
1.0027
|
1.8548
|
-0.4952
|
-0.5428
|
-0.090
|
-0.136
|
3.9072
|
3.9060
|
0.9073
|
-0.206
|
-0.221
|
-0.119
|
14
|
3,4-dichlorobutene
|
0.7782
|
125.0
|
2.01
|
-12.65
|
-4269.30
|
2.76
|
-1.9562
|
1.8467
|
5.5148
|
-10.6416
|
0.3879
|
1.80
|
3.910
|
0.9534
|
0.9859
|
1.9241
|
-0.5154
|
-0.4598
|
-0.028
|
-0.186
|
3.9094
|
3.9234
|
0.9726
|
-0.237
|
-0.283
|
-0.114
|
16
|
trans-1,4-dichloro-2-butene
|
1.5441
|
125.0
|
1.73
|
-20.97
|
-4166.58
|
2.40
|
-1.9493
|
1.8334
|
5.2590
|
-10.1720
|
0.3460
|
1.76
|
3.908
|
0.9713
|
1.0032
|
1.8675
|
-0.5008
|
-0.4798
|
-0.082
|
-0.162
|
3.9078
|
3.9335
|
0.9563
|
-0.206
|
-0.216
|
-0.124
|
17
|
cis-1,4-dichloro-2-butene
|
0.6990
|
125.0
|
1.73
|
-19.79
|
-4220.01
|
2.71
|
-1.9510
|
1.8393
|
5.1919
|
-10.3297
|
0.0542
|
1.76
|
3.911
|
0.9497
|
1.0054
|
1.8562
|
-0.4833
|
-0.4749
|
-0.096
|
-0.157
|
3.9095
|
3.9326
|
0.9637
|
-0.203
|
-0.223
|
-0.119
|
34
|
3-chloro-2-(chloromethyl)-propene
|
1.5563
|
125.0
|
1.62
|
-18.42
|
-4269.76
|
0.64
|
-1.9191
|
1.8311
|
5.3020
|
-10.4422
|
0.1618
|
1.76
|
3.906
|
0.9519
|
0.9911
|
1.8691
|
-0.4867
|
-0.4773
|
-0.086
|
-0.159
|
3.9073
|
3.9188
|
0.9583
|
-0.193
|
-0.263
|
-0.128
|
36
|
2,3-dibromopropene
|
0.3010
|
199.9
|
2.27
|
14.07
|
-3142.23
|
0.47
|
-2.0151
|
1.2820
|
5.1258
|
-10.1783
|
0.0733
|
1.93
|
3.917
|
0.9754
|
0.9942
|
1.8786
|
-0.5077
|
-0.4908
|
-0.183
|
-0.181
|
3.9212
|
3.9142
|
0.9699
|
-0.306
|
-0.255
|
-0.020
|
40
|
2,3-dichloropropene
|
1.9912
|
111.0
|
2.04
|
-10.33
|
-3258.44
|
1.80
|
-1.9825
|
1.4065
|
5.1965
|
-10.2071
|
0.1858
|
1.76
|
3.902
|
0.9573
|
0.9843
|
1.8553
|
-0.5039
|
-0.4886
|
-0.090
|
-0.191
|
3.9059
|
3.9171
|
0.9662
|
-0.195
|
-0.285
|
-0.107
|
48
|
1-bromo-2-methylpropene
|
1.9638
|
135.0
|
2.45
|
-3.41
|
-3117.36
|
1.48
|
-2.0096
|
1.3352
|
5.0451
|
-9.4694
|
0.6209
|
1.85
|
3.908
|
0.9992
|
1.8214
|
0.0429
|
-0.5490
|
n.a.
|
-0.283
|
n.a.
|
3.9081
|
n.a.
|
0.9949
|
-0.352
|
n.a.
|
0.036
|
49
|
1-chloro-2-methylpropene
|
1.2553
|
90.6
|
2.45
|
-16.38
|
-3173.72
|
1.32
|
-1.9998
|
1.4735
|
5.0826
|
-9.4168
|
0.7484
|
1.69
|
3.901
|
1.0089
|
1.7883
|
0.0497
|
-0.5528
|
n.a.
|
-0.175
|
n.a.
|
3.9017
|
n.a.
|
1.0025
|
-0.223
|
n.a.
|
-0.045
|
63
|
1-bromo-2-butene
|
0.0000
|
135.0
|
2.18
|
-4.09
|
-3040.95
|
1.84
|
-2.0045
|
1.9362
|
5.1011
|
-9.8394
|
0.3628
|
1.93
|
3.926
|
0.9636
|
1.0102
|
1.9070
|
-0.5034
|
-0.4793
|
-0.183
|
-0.145
|
3.9252
|
3.9356
|
0.9602
|
-0.305
|
-0.201
|
-0.052
|
84
|
1-chloro-2-butene
|
2.0000
|
90.6
|
2.04
|
-15.53
|
-3125.09
|
1.54
|
-1.9115
|
1.8500
|
5.3531
|
-9.7636
|
0.9426
|
1.76
|
3.907
|
0.9673
|
1.0020
|
1.8351
|
-0.5200
|
-0.4896
|
-0.077
|
-0.150
|
3.9082
|
3.9358
|
0.9569
|
-0.193
|
-0.202
|
-0.133
|
This data file in DIF format (qsbr_alkenes.dif)
and in MS-Excel format (qsbr_alkenes.xls).
Last updated: March 15, 2001 |
