N-[(4-Methylphenyl)sulfonyl]glycyl-N-cyclopentyl-N~2~-(tetrahydro-2-furanylmethyl)valinamide
Cc1ccc(cc1)S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(C)C)C(=O)NC3CCCC3
InChI=1S/C24H37N3O5S/c1-17(2)23(24(29)26-19-7-4-5-8-19)27(16-20-9-6-14-32-20)22(28)15-25-33(30,31)21-12-10-18(3)11-13-21/h10-13,17,19-20,23,25H,4-9,14-16H2,1-3H3,(H,26,29)
QSLQHJPWIIPNQO-UHFFFAOYSA-N
CSID:2457987, http://www.chemspider.com/Chemical-Structure.2457987.html (accessed 12:26, Apr 19, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.17 (Adapted Stein & Brown method) Melting Pt (deg C): 287.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-015 (Modified Grain method) Subcooled liquid VP: 1.92E-012 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): 3.462 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 730.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.302E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -13.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6468 Biowin2 (Non-Linear Model) : 0.2189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9473 (months ) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2244 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5105 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): 2.56E-010 Pa (1.92E-012 mm Hg) Log Koa (Koawin est ): 16.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+004 Octanol/air (Koa) model: 5.66E+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 = 78.9272 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.626 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 : 9414 Log Koc: 3.974 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 = 1.505 (BCF = 32.01) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 7.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.67E+012 hours (6.957E+010 days) Half-Life from Model Lake : 1.821E+013 hours (7.589E+011 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.00371 3.25 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight