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Ethyl 2-[(2-benzyl-3-phenylpropanoyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)C(Cc2ccccc2)Cc3ccccc3)C)C
InChI=1S/C25H27NO3S/c1-4-29-25(28)22-17(2)18(3)30-24(22)26-23(27)21(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,21H,4,15-16H2,1-3H3,(H,26,27)
YPOYQXRYOUALQD-UHFFFAOYSA-N
CSID:1395873, http://www.chemspider.com/Chemical-Structure.1395873.html (accessed 00:11, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.36 (Adapted Stein & Brown method) Melting Pt (deg C): 250.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-013 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 0.00457 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.035E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -10.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4060 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0982 (months ) Biowin4 (Primary Survey Model) : 3.4096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0188 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2844 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): 3.19E-008 Pa (2.39E-010 mm Hg) Log Koa (Koawin est ): 17.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.1 Octanol/air (Koa) model: 7E+004 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 = 83.8920 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.530 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 : 2.698E+005 Log Koc: 5.431 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.432 (BCF = 2.705e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 4.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.998E+009 hours (1.249E+008 days) Half-Life from Model Lake : 3.27E+010 hours (1.363E+009 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.00474 3.06 1000 Water 1.5 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 5.67e+003 hr
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