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N-(Phenylsulfonyl)glycyl-N-cyclopentyl-N~2~-(2-thienylmethyl)norvalinamide
CCCC(C(=O)NC1CCCC1)N(Cc2cccs2)C(=O)CNS(=O)(=O)c3ccccc3
InChI=1S/C23H31N3O4S2/c1-2-9-21(23(28)25-18-10-6-7-11-18)26(17-19-12-8-15-31-19)22(27)16-24-32(29,30)20-13-4-3-5-14-20/h3-5,8,12-15,18,21,24H,2,6-7,9-11,16-17H2,1H3,(H,25,28)
NZJAGFDCSQRYTD-UHFFFAOYSA-N
CSID:2457909, http://www.chemspider.com/Chemical-Structure.2457909.html (accessed 22:13, Apr 28, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.18 (Adapted Stein & Brown method) Melting Pt (deg C): 296.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-016 (Modified Grain method) Subcooled liquid VP: 5.65E-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): 1.252 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.655E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -12.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0685 Biowin2 (Non-Linear Model) : 0.9680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0572 (months ) Biowin4 (Primary Survey Model) : 3.5744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4603 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): 7.53E-011 Pa (5.65E-013 mm Hg) Log Koa (Koawin est ): 15.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E+004 Octanol/air (Koa) model: 750 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 = 79.3945 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.617 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 : 1.248E+005 Log Koc: 5.096 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 = 1.915 (BCF = 82.25) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 2.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.366E+010 hours (2.653E+009 days) Half-Life from Model Lake : 6.945E+011 hours (2.894E+010 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0621 3.23 1000 Water 12.9 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.866 1.3e+004 0 Persistence Time: 1.86e+003 hr
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