Try beta.chemspider
Propyl 2-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CCCOC(=O)c1c2c(sc1NC(=O)c3c(onc3c4ccccc4)C)CCCCC2
InChI=1S/C24H26N2O4S/c1-3-14-29-24(28)20-17-12-8-5-9-13-18(17)31-23(20)25-22(27)19-15(2)30-26-21(19)16-10-6-4-7-11-16/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H,25,27)
WEVKJNJXUVYOMP-UHFFFAOYSA-N
CSID:1380061, http://www.chemspider.com/Chemical-Structure.1380061.html (accessed 05:07, Jun 1, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.39 (Adapted Stein & Brown method) Melting Pt (deg C): 267.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-014 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 0.006968 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.671E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -12.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2152 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1135 (months ) Biowin4 (Primary Survey Model) : 3.4487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0074 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8219 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): 3.45E-009 Pa (2.59E-011 mm Hg) Log Koa (Koawin est ): 18.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 869 Octanol/air (Koa) model: 1.52E+006 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 = 81.7043 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.571 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 : 2.315E+005 Log Koc: 5.365 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.171 (BCF = 1.482e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 8.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+011 hours (6.046E+009 days) Half-Life from Model Lake : 1.583E+012 hours (6.595E+010 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.00124 3.14 1000 Water 1.8 1.44e+003 1000 Soil 45.9 2.88e+003 1000 Sediment 52.3 1.3e+004 0 Persistence Time: 5.61e+003 hr
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