Try beta.chemspider
Ethyl 2-{[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=S)NC(=O)c3cccc(c3C)[N+](=O)[O-])CCCC2
InChI=1S/C20H21N3O5S2/c1-3-28-19(25)16-13-7-4-5-10-15(13)30-18(16)22-20(29)21-17(24)12-8-6-9-14(11(12)2)23(26)27/h6,8-9H,3-5,7,10H2,1-2H3,(H2,21,22,24,29)
QLYNRGMBKGPNCZ-UHFFFAOYSA-N
CSID:1650926, http://www.chemspider.com/Chemical-Structure.1650926.html (accessed 23:22, Apr 25, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.85 (Adapted Stein & Brown method) Melting Pt (deg C): 276.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-014 (Modified Grain method) Subcooled liquid VP: 7.49E-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): 0.005269 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.386E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -13.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9879 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8478 (months ) Biowin4 (Primary Survey Model) : 3.5279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1658 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5371 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): 9.99E-010 Pa (7.49E-012 mm Hg) Log Koa (Koawin est ): 19.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+003 Octanol/air (Koa) model: 5E+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 = 212.4214 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 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 : 1676 Log Koc: 3.224 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 = 3.878 (BCF = 7546) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 1.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.158E+012 hours (4.823E+010 days) Half-Life from Model Lake : 1.263E+013 hours (5.262E+011 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.000634 1.21 1000 Water 2.55 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 46.8 1.3e+004 0 Persistence Time: 5.06e+003 hr
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