Try beta.chemspider
- 2 of 2 defined stereocentres
N-{(1S)-2,2,2-Trichloro-1-[(1S)-2-oxocyclohexyl]ethyl}acetamide
CC(=O)N[C@@H]([C@@H]1CCCCC1=O)C(Cl)(Cl)Cl
InChI=1S/C10H14Cl3NO2/c1-6(15)14-9(10(11,12)13)7-4-2-3-5-8(7)16/h7,9H,2-5H2,1H3,(H,14,15)/t7-,9+/m1/s1
BIPWVJUUIWAKJN-APPZFPTMSA-N
CSID:1739702, http://www.chemspider.com/Chemical-Structure.1739702.html (accessed 03:12, Jul 4, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.22 (Adapted Stein & Brown method) Melting Pt (deg C): 150.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-007 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 436.5 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.006E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -10.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3100 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7575 (months ) Biowin4 (Primary Survey Model) : 3.1622 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2159 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1879 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): 0.00203 Pa (1.52E-005 mm Hg) Log Koa (Koawin est ): 12.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00148 Octanol/air (Koa) model: 0.282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0508 Mackay model : 0.106 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6792 E-12 cm3/molecule-sec Half-Life = 0.682 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.186 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 215.2 Log Koc: 2.333 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 = 0.677 (BCF = 4.751) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.566E+008 hours (3.153E+007 days) Half-Life from Model Lake : 8.254E+009 hours (3.439E+008 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.12e-005 16.4 1000 Water 27.9 1.44e+003 1000 Soil 72 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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