Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-N-(2,3-Dichlorophenyl)-1-(2-methyl-2-propanyl)-5-oxo-3-pyrrolidinecarboxamide
O=C(Nc1cccc(Cl)c1Cl)[C@H]2CC(=O)N(C(C)(C)C)C2
InChI=1S/C15H18Cl2N2O2/c1-15(2,3)19-8-9(7-12(19)20)14(21)18-11-6-4-5-10(16)13(11)17/h4-6,9H,7-8H2,1-3H3,(H,18,21)/t9-/m0/s1
XNDQFOGGRVYUTO-VIFPVBQESA-N
CSID:5770503, http://www.chemspider.com/Chemical-Structure.5770503.html (accessed 00:56, Jul 7, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.60 (Adapted Stein & Brown method) Melting Pt (deg C): 207.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-010 (Modified Grain method) Subcooled liquid VP: 5.32E-008 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): 114.6 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.355E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -9.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4623 Biowin2 (Non-Linear Model) : 0.1153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7379 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1437 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1640 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): 7.09E-006 Pa (5.32E-008 mm Hg) Log Koa (Koawin est ): 11.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.423 Octanol/air (Koa) model: 0.169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.8257 E-12 cm3/molecule-sec Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1355 Log Koc: 3.132 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 = 0.975 (BCF = 9.439) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 5.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.975E+008 hours (8.228E+006 days) Half-Life from Model Lake : 2.154E+009 hours (8.975E+007 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.00049 7.59 1000 Water 18.7 4.32e+003 1000 Soil 81.2 8.64e+003 1000 Sediment 0.097 3.89e+004 0 Persistence Time: 3.54e+003 hr
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