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ChemSpider ID: |
10308856
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Empirical Formula: |
C12H8Cl6O
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Molecular Weight: |
380.9093
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Nominal Mass: |
378
Da
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Average Mass: |
380.9093
Da
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Monoisotopic Mass: |
377.870631
Da
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Systematic Name: |
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SMILES: |
ClC5(Cl)[C@@]3(Cl)C(\Cl)=C(\Cl)[C@]5(Cl)[C@@H]4[C@H]1C[C@H]([C@@H]2O[C@H]12)[C@H]34
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InChI: |
InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+
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InChIKey: |
DFBKLUNHFCTMDC-GKRDHZSOBD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(1R,4S,4aS,5S,6S,7R,8R,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene
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LogP: |
ACD/LogP:
4.88
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
4.88
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ACD/LogD (pH 7.4): |
4.88
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ACD/BCF (pH 5.5): |
3003.73
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ACD/BCF (pH 7.4): |
3003.73
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ACD/KOC (pH 5.5): |
10737.53
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ACD/KOC (pH 7.4): |
10737.53
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#H bond acceptors: |
1
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#H bond donors: |
0
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#Freely Rotating Bonds: |
0
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Polar Surface Area: |
12.53
Å2
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Index of Refraction: |
1.676
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Molar Refractivity: |
77.48
cm3
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Molar Volume: |
205.9
cm3
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Polarizability: |
30.71
10-24cm3
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Surface Tension: |
60.2
dyne/cm
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Density: |
1.84
g/cm3
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Flash Point: |
155.3
°C
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Enthalpy of Vaporization: |
64.34
kJ/mol
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Boiling Point: |
416.2
°C at 760 mmHg
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Vapour Pressure: |
9.43E-07
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.45
Log Kow (Exper. database match) = 5.40
Exper. Ref: DeBruijn,J et al. (1989)
Log Kow (Exper. database match) = 5.20
Exper. Ref: DeBruijn,J et al. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 340.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74E-006 (Modified Grain method)
MP (exp database): 226-230 deg C
BP (exp database): 330 deg C
VP (exp database): 3.00E-06 mm Hg at 20 deg C
Subcooled liquid VP: 0.000292 mm Hg (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1455
log Kow used: 5.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.195 mg/L (25 deg C)
Exper. Ref: BIGGAR,JW & RIGGS,RI (1974)
Water Sol (Exper. database match) = 0.25 mg/L (25 deg C)
Exper. Ref: BIGGAR,JW & RIGGS,RI (1974)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.022128 mg/L
Wat Sol (Exper. database match) = 0.20
Exper. Ref: BIGGAR,JW & RIGGS,RI (1974)
Wat Sol (Exper. database match) = 0.25
Exper. Ref: BIGGAR,JW & RIGGS,RI (1974)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Epoxides
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.41E-007 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.00E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.438E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.20 (exp database)
Log Kaw used: -3.585 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.785
Log Koa (experimental database): 8.130
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.0013
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.6733 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2245 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1158
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3951
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0389 Pa (0.000292 mm Hg)
Log Koa (Exp database): 8.130
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.71E-005
Octanol/air (Koa) model: 3.31E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00278
Mackay model : 0.00613
Octanol/air (Koa) model: 0.00264
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2008 E-12 cm3/molecule-sec
Half-Life = 1.163 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.950 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec
Half-Life = 320.239 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.00445 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.06E+004
Log Koc: 4.025
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Ka (acid-catalyzed) at 25 deg C : 1.713E-002 L/mol-sec
Ka Half-Life at pH 7: 12.823 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.304 (BCF = 2014)
log Kow used: 5.20 (expkow database)
Volatilization from Water:
Henry LC: 1E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 116.3 hours (4.844 days)
Half-Life from Model Lake : 1432 hours (59.66 days)
Removal In Wastewater Treatment:
Total removal: 83.13 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.35 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.158 27.8 1000
Water 3.61 4.32e+003 1000
Soil 69.2 8.64e+003 1000
Sediment 27 3.89e+004 0
Persistence Time: 6.15e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 6, 0, 2, 0, 0, 0, 0, 0, 2, 18, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.76 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1; | 1p4g | 0.01 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.02 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.44 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.04 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.05 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor; | 1m2z | 0.91 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.03 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.15 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.01 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.01 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.02 |
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