Try beta.chemspider
- 1 of 2 defined stereocentres
Cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
Clc1ccc(cc1)[C@@H](C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3)C(C)C
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23?,24-/m0/s1
NYPJDWWKZLNGGM-CGAIIQECSA-N
CSID:8129494, http://www.chemspider.com/Chemical-Structure.8129494.html (accessed 22:19, Jun 15, 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) = 6.76 Log Kow (Exper. database match) = 6.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.19 (Adapted Stein & Brown method) Melting Pt (deg C): 83.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-008 (Modified Grain method) MP (exp database): 59.5 deg C BP (exp database): 300 @ 37 mm Hg deg C VP (exp database): 1.50E-09 mm Hg at 25 deg C Subcooled liquid VP: 3.29E-009 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.006345 log Kow used: 6.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.024 mg/L (22 deg C) Exper. Ref: SCHIMMEL,SC ET AL. (1983); SEAWATER Water Sol (Exper. database match) = 0.002 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0061748 mg/L Wat Sol (Exper. database match) = 0.02 Exper. Ref: SCHIMMEL,SC ET AL. (1983); SEAWATER Wat Sol (Exper. database match) = 0.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-007 atm-m3/mole Group Method: Incomplete Exper Database: 3.45E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.605E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (exp database) Log Kaw used: -4.771 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1611 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0115 (months ) Biowin4 (Primary Survey Model) : 3.2538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1172 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6120 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): 4.39E-007 Pa (3.29E-009 mm Hg) Log Koa (Koawin est ): 10.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84 Octanol/air (Koa) model: 0.023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.648 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2947 E-12 cm3/molecule-sec Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.415E+005 Log Koc: 5.645 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.590E-003 L/mol-sec Kb Half-Life at pH 8: 4.785 years Kb Half-Life at pH 7: 47.851 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.074 (BCF = 1.186e+004) log Kow used: 6.20 (expkow database) Volatilization from Water: Henry LC: 3.45E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.478E+004 hours (1449 days) Half-Life from Model Lake : 3.796E+005 hours (1.582E+004 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.0689 11.5 1000 Water 2.28 1.44e+003 1000 Soil 39.9 2.88e+003 1000 Sediment 57.7 1.3e+004 0 Persistence Time: 4.53e+003 hr
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