Try beta.chemspider
- 1 of 1 defined stereocentres
(S)-Cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate
CC1(C(C1(C)C)C(=O)O[C@H](C#N)c2cccc(c2)Oc3ccccc3)C
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3/t18-/m1/s1
XQUXKZZNEFRCAW-GOSISDBHSA-N
CSID:45352, http://www.chemspider.com/Chemical-Structure.45352.html (accessed 15:18, Apr 26, 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) = 5.62 Log Kow (Exper. database match) = 5.70 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.15 (Adapted Stein & Brown method) Melting Pt (deg C): 63.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-006 (Modified Grain method) MP (exp database): 47 deg C VP (exp database): 5.48E-06 mm Hg at 20 deg C Subcooled liquid VP: 9.04E-006 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): 0.04599 log Kow used: 5.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.33 mg/L (25 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol (Exper. database match) = 0.0141 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22557 mg/L Wat Sol (Exper. database match) = 0.33 Exper. Ref: SHIU,WY ET AL. (1990) Wat Sol (Exper. database match) = 0.01 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-006 atm-m3/mole Group Method: Incomplete Exper Database: 5.48E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.129E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (exp database) Log Kaw used: -2.136 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9545 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0244 (months ) Biowin4 (Primary Survey Model) : 3.2825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4967 Biowin6 (MITI Non-Linear Model): 0.1870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3689 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): 0.00121 Pa (9.04E-006 mm Hg) Log Koa (Koawin est ): 7.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00249 Octanol/air (Koa) model: 1.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0825 Mackay model : 0.166 Octanol/air (Koa) model: 0.00134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8709 E-12 cm3/molecule-sec Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.182 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.971E+004 Log Koc: 4.473 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.124E-003 L/mol-sec Kb Half-Life at pH 8: 3.587 years Kb Half-Life at pH 7: 35.867 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.039 (BCF = 109.4) log Kow used: 5.70 (expkow database) Volatilization from Water: Henry LC: 5.48E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 201.6 hours (8.401 days) Half-Life from Model Lake : 2356 hours (98.18 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.57 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.164 14.4 1000 Water 4.19 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 51.7 1.3e+004 0 Persistence Time: 3.32e+003 hr
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