Try beta.chemspider
- 4 of 6 defined stereocentres
(2R,3S,5R,6S)-2,3,4,5,6-Pentachlorocyclohexanol
Cl[C@@H]1C(O)[C@H](Cl)[C@@H](Cl)C(Cl)[C@H]1Cl
InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1?,2-,3+,4+,5-,6?
DOMHZVJNLCAZSA-UYSNGIAKSA-N
CSID:7822385, http://www.chemspider.com/Chemical-Structure.7822385.html (accessed 06:00, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.54 Log Kow (Exper. database match) = 2.54 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.18 (Adapted Stein & Brown method) Melting Pt (deg C): 77.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-005 (Modified Grain method) Subcooled liquid VP: 3.22E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 388.2 log Kow used: 2.54 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-008 atm-m3/mole Group Method: 3.30E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.417E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (exp database) Log Kaw used: -5.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2196 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8913 (months ) Biowin4 (Primary Survey Model) : 3.0811 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1430 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1323 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): 0.00429 Pa (3.22E-005 mm Hg) Log Koa (Koawin est ): 8.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000699 Octanol/air (Koa) model: 7.83E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0246 Mackay model : 0.0529 Octanol/air (Koa) model: 0.00623 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9595 E-12 cm3/molecule-sec Half-Life = 5.459 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102.2 Log Koc: 2.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.256 (BCF = 18.02) log Kow used: 2.54 (expkow database) Volatilization from Water: Henry LC: 3.3E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.928E+010 hours (1.22E+009 days) Half-Life from Model Lake : 3.194E+011 hours (1.331E+010 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.93e-007 131 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
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