- 3 of 3 defined stereocentres
(1S,3R)-2,2-Dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide
CC[C@]1([C@H](C1(Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl
InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1
RXDMAYSSBPYBFW-RULNRJAQSA-N
CSID:395947, http://www.chemspider.com/Chemical-Structure.395947.html (accessed 19:47, Nov 30, 2023)
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) = 4.63 Log Kow (Exper. database match) = 4.28 Exper. Ref: Tomlin,C (1997) Log Kow (Exper. database match) = 4.23 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.73 (Adapted Stein & Brown method) Melting Pt (deg C): 174.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-007 (Modified Grain method) MP (exp database): 147 deg C VP (exp database): 1.88E-08 mm Hg at 20 deg C Subcooled liquid VP: 3.03E-007 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): 1.87 log Kow used: 4.23 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.8 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9874 mg/L Wat Sol (Exper. database match) = 1.80 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-010 atm-m3/mole Group Method: Incomplete Exper Database: 4.60E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.956E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (exp database) Log Kaw used: -6.726 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0253 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4282 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8969 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0729 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3538 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): 4.04E-005 Pa (3.03E-007 mm Hg) Log Koa (Koawin est ): 10.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0743 Octanol/air (Koa) model: 0.0222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.728 Mackay model : 0.856 Octanol/air (Koa) model: 0.64 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.2869 E-12 cm3/molecule-sec Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.135E+004 Log Koc: 4.616 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 = 2.557 (BCF = 360.7) log Kow used: 4.23 (expkow database) Volatilization from Water: Henry LC: 4.6E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.328E+005 hours (9702 days) Half-Life from Model Lake : 2.54E+006 hours (1.058E+005 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00813 13.3 1000 Water 4 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.12 3.89e+004 0 Persistence Time: 7.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight