Methyl 3-[(3-chloro-2-methylphenyl)amino]-2-cycloheptyl-3-oxopropanoate
Cc1c(cccc1Cl)NC(=O)C(C2CCCCCC2)C(=O)OC
InChI=1S/C18H24ClNO3/c1-12-14(19)10-7-11-15(12)20-17(21)16(18(22)23-2)13-8-5-3-4-6-9-13/h7,10-11,13,16H,3-6,8-9H2,1-2H3,(H,20,21)
DRSJUWFJYSNEFF-UHFFFAOYSA-N
CSID:2219494, http://www.chemspider.com/Chemical-Structure.2219494.html (accessed 01:52, Apr 20, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.07 (Adapted Stein & Brown method) Melting Pt (deg C): 195.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-009 (Modified Grain method) Subcooled liquid VP: 1.96E-007 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): 1.168 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.184E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -8.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8433 Biowin2 (Non-Linear Model) : 0.9719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2571 (weeks-months) Biowin4 (Primary Survey Model) : 3.5608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3302 Biowin6 (MITI Non-Linear Model): 0.0964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5463 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): 2.61E-005 Pa (1.96E-007 mm Hg) Log Koa (Koawin est ): 13.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 4.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5406 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.069 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3953 Log Koc: 3.597 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.724 (BCF = 529.9) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.795E+007 hours (1.165E+006 days) Half-Life from Model Lake : 3.049E+008 hours (1.271E+007 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00182 8.14 1000 Water 10.2 900 1000 Soil 83 1.8e+003 1000 Sediment 6.8 8.1e+003 0 Persistence Time: 1.97e+003 hr
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