- 2 of 2 defined stereocentres
Methyl (1S,2R)-1-(benzoylamino)-2-chlorocyclopropanecarboxylate
COC(=O)[C@]1(C[C@H]1Cl)NC(=O)c2ccccc2
InChI=1S/C12H12ClNO3/c1-17-11(16)12(7-9(12)13)14-10(15)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15)/t9-,12-/m1/s1
ZNGYDLOYLTUUIZ-BXKDBHETSA-N
CSID:112997, http://www.chemspider.com/Chemical-Structure.112997.html (accessed 23:30, Mar 28, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.76 (Adapted Stein & Brown method) Melting Pt (deg C): 154.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 823.2 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2022.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.044E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -8.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8439 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3613 (weeks-months) Biowin4 (Primary Survey Model) : 3.6670 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5702 Biowin6 (MITI Non-Linear Model): 0.2731 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3279 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): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 10.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.00455 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0256 E-12 cm3/molecule-sec Half-Life = 5.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.67 Log Koc: 1.599 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.271E-002 L/mol-sec Kb Half-Life at pH 8: 1.728 years Kb Half-Life at pH 7: 17.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -1.053 (BCF = 0.08842) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 6.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.476E+007 hours (6.148E+005 days) Half-Life from Model Lake : 1.61E+008 hours (6.707E+006 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000746 127 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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