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N-[4-(2-Methyl-2-propanyl)cyclohexyl]-5-oxo-1-phenyl-3-pyrrolidinecarboxamide
CC(C)(C)C1CCC(CC1)NC(=O)C2CC(=O)N(C2)c3ccccc3
InChI=1S/C21H30N2O2/c1-21(2,3)16-9-11-17(12-10-16)22-20(25)15-13-19(24)23(14-15)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3,(H,22,25)
UGAXCHNVTWXJLH-UHFFFAOYSA-N
CSID:3061404, http://www.chemspider.com/Chemical-Structure.3061404.html (accessed 05:56, Apr 25, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.64 (Adapted Stein & Brown method) Melting Pt (deg C): 223.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-011 (Modified Grain method) Subcooled liquid VP: 7.31E-009 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): 4.292 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.806E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -8.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9490 Biowin2 (Non-Linear Model) : 0.9735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1438 (months ) Biowin4 (Primary Survey Model) : 3.6159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2121 Biowin6 (MITI Non-Linear Model): 0.0293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7333 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): 9.75E-007 Pa (7.31E-009 mm Hg) Log Koa (Koawin est ): 11.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4878 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3755 Log Koc: 3.575 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 = 2.190 (BCF = 154.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.903E+006 hours (2.043E+005 days) Half-Life from Model Lake : 5.349E+007 hours (2.229E+006 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.0638 4.63 1000 Water 11.4 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.08e+003 hr
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