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1-Cyclohexyl-5-oxo-N-{4-[(tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-3-pyrrolidinecarboxamide
c1cc(ccc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)S(=O)(=O)NCC4CCCO4
InChI=1S/C22H31N3O5S/c26-21-13-16(15-25(21)18-5-2-1-3-6-18)22(27)24-17-8-10-20(11-9-17)31(28,29)23-14-19-7-4-12-30-19/h8-11,16,18-19,23H,1-7,12-15H2,(H,24,27)
KIVSNSPWVBYELV-UHFFFAOYSA-N
CSID:17521893, http://www.chemspider.com/Chemical-Structure.17521893.html (accessed 18:36, Apr 24, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.93 (Adapted Stein & Brown method) Melting Pt (deg C): 292.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-016 (Modified Grain method) Subcooled liquid VP: 9.37E-013 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): 12.81 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1027.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.535E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -16.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6065 Biowin2 (Non-Linear Model) : 0.1944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0886 (months ) Biowin4 (Primary Survey Model) : 3.6002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0537 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9944 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): 1.25E-010 Pa (9.37E-013 mm Hg) Log Koa (Koawin est ): 18.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+004 Octanol/air (Koa) model: 7.94E+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 = 82.6321 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.553 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 : 837.2 Log Koc: 2.923 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 = 1.165 (BCF = 14.62) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.99E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.238E+014 hours (2.599E+013 days) Half-Life from Model Lake : 6.805E+015 hours (2.836E+014 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 2.42e-005 3.11 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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