Try beta.chemspider
N~2~-[4-(2-Methyl-2-propanyl)benzyl]-N~1~-phenyl-1,2-pyrrolidinedicarboxamide
CC(C)(C)c1ccc(cc1)CNC(=O)C2CCCN2C(=O)Nc3ccccc3
InChI=1S/C23H29N3O2/c1-23(2,3)18-13-11-17(12-14-18)16-24-21(27)20-10-7-15-26(20)22(28)25-19-8-5-4-6-9-19/h4-6,8-9,11-14,20H,7,10,15-16H2,1-3H3,(H,24,27)(H,25,28)
GSFIUJPPVHZLHP-UHFFFAOYSA-N
CSID:2709946, http://www.chemspider.com/Chemical-Structure.2709946.html (accessed 15:26, May 21, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.13 (Adapted Stein & Brown method) Melting Pt (deg C): 250.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-013 (Modified Grain method) Subcooled liquid VP: 2.29E-010 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): 0.9271 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.341E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -13.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7212 Biowin2 (Non-Linear Model) : 0.5955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1162 (months ) Biowin4 (Primary Survey Model) : 3.3571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1315 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2734 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): 3.05E-008 Pa (2.29E-010 mm Hg) Log Koa (Koawin est ): 17.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 98.3 Octanol/air (Koa) model: 1.06E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.7840 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.813 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.835E+004 Log Koc: 4.835 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 = 2.587 (BCF = 386.1) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.086E+012 hours (4.526E+010 days) Half-Life from Model Lake : 1.185E+013 hours (4.938E+011 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 3.14e-005 3.63 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight