Try beta.chemspider
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclohexyl-5-oxo-3-pyrrolidinecarboxamide
C1CCC(CC1)N2CC(CC2=O)C(=O)Nc3c(c4c(s3)CCCC4)C#N
InChI=1S/C20H25N3O2S/c21-11-16-15-8-4-5-9-17(15)26-20(16)22-19(25)13-10-18(24)23(12-13)14-6-2-1-3-7-14/h13-14H,1-10,12H2,(H,22,25)
GTIYDDYACYJWJM-UHFFFAOYSA-N
CSID:522746, http://www.chemspider.com/Chemical-Structure.522746.html (accessed 19:00, Jul 6, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.49 (Adapted Stein & Brown method) Melting Pt (deg C): 257.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-013 (Modified Grain method) Subcooled liquid VP: 9.1E-011 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): 0.5975 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.143E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -11.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4073 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0377 (months ) Biowin4 (Primary Survey Model) : 3.5204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0229 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5445 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): 1.21E-008 Pa (9.1E-011 mm Hg) Log Koa (Koawin est ): 16.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 247 Octanol/air (Koa) model: 2.75E+003 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 = 87.4356 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 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 : 1958 Log Koc: 3.292 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 = 2.564 (BCF = 366.5) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 3.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.978E+010 hours (1.241E+009 days) Half-Life from Model Lake : 3.248E+011 hours (1.353E+010 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.00284 2.94 1000 Water 8.32 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.46 1.3e+004 0 Persistence Time: 2.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight