Try beta.chemspider
- 1 of 3 defined stereocentres
(1S,2S,5S)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl chloroacetate
CC1CC[C@H](C(C1)OC(=O)CCl)C(C)(C)c2ccccc2
InChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13?,15-,16?/m1/s1
GYWWQECFQIGECM-OGVSOVDVSA-N
CSID:17956082, http://www.chemspider.com/Chemical-Structure.17956082.html (accessed 11:27, Apr 23, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.84 (Adapted Stein & Brown method) Melting Pt (deg C): 110.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-006 (Modified Grain method) Subcooled liquid VP: 4.44E-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): 0.04445 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-005 atm-m3/mole Group Method: 2.87E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.805E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -2.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6075 Biowin2 (Non-Linear Model) : 0.7162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2936 (weeks-months) Biowin4 (Primary Survey Model) : 3.3819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3940 Biowin6 (MITI Non-Linear Model): 0.0587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0543 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): 0.00592 Pa (4.44E-005 mm Hg) Log Koa (Koawin est ): 9.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000507 Octanol/air (Koa) model: 0.000435 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.018 Mackay model : 0.039 Octanol/air (Koa) model: 0.0336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6269 E-12 cm3/molecule-sec Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.012E+004 Log Koc: 4.603 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.207E+000 L/mol-sec Kb Half-Life at pH 8: 3.634 days Kb Half-Life at pH 7: 36.340 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.159 (BCF = 1.443e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 2.87E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 360.3 hours (15.01 days) Half-Life from Model Lake : 4078 hours (169.9 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.195 13.8 1000 Water 3.05 900 1000 Soil 32.2 1.8e+003 1000 Sediment 64.6 8.1e+003 0 Persistence Time: 2.75e+003 hr
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