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2-Methyl-2-propanyl 2-[(3,4-dimethylphenyl)carbamoyl]-1-pyrrolidinecarboxylate
Cc1ccc(cc1C)NC(=O)C2CCCN2C(=O)OC(C)(C)C
InChI=1S/C18H26N2O3/c1-12-8-9-14(11-13(12)2)19-16(21)15-7-6-10-20(15)17(22)23-18(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3,(H,19,21)
ZXPRSEABWUIJCK-UHFFFAOYSA-N
CSID:2241322, http://www.chemspider.com/Chemical-Structure.2241322.html (accessed 19:23, Jun 13, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.21 (Adapted Stein & Brown method) Melting Pt (deg C): 191.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-009 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 4.598 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.360E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -7.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8111 Biowin2 (Non-Linear Model) : 0.8346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0328 (months ) Biowin4 (Primary Survey Model) : 3.4969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0960 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6552 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): 5.15E-005 Pa (3.86E-007 mm Hg) Log Koa (Koawin est ): 11.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0583 Octanol/air (Koa) model: 0.0416 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.678 Mackay model : 0.823 Octanol/air (Koa) model: 0.769 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.0859 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2727 Log Koc: 3.436 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.399E-018 L/mol-sec Kb Half-Life at pH 8: 1.570E+016 years Kb Half-Life at pH 7: 1.570E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.292 (BCF = 195.8) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.328E+005 hours (3.887E+004 days) Half-Life from Model Lake : 1.018E+007 hours (4.24E+005 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.0169 4.2 1000 Water 9.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 2.14 1.3e+004 0 Persistence Time: 2.61e+003 hr
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