Try beta.chemspider
Methyl 2-{[(2-methoxydibenzo[b,d]furan-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
COc1cc2c3ccccc3oc2cc1NC(=S)Nc4c(c5c(s4)CCCC5)C(=O)OC
InChI=1S/C24H22N2O4S2/c1-28-19-11-15-13-7-3-5-9-17(13)30-18(15)12-16(19)25-24(31)26-22-21(23(27)29-2)14-8-4-6-10-20(14)32-22/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H2,25,26,31)
JOPVOYNHAJONJB-UHFFFAOYSA-N
CSID:1652138, http://www.chemspider.com/Chemical-Structure.1652138.html (accessed 02:22, Jul 9, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.65 (Adapted Stein & Brown method) Melting Pt (deg C): 265.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-014 (Modified Grain method) Subcooled liquid VP: 3.44E-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): 0.0001013 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4868e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.848E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2829 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9882 (months ) Biowin4 (Primary Survey Model) : 3.6262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1631 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4192 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): 4.59E-009 Pa (3.44E-011 mm Hg) Log Koa (Koawin est ): 18.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 654 Octanol/air (Koa) model: 7.8E+005 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 = 206.1709 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 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 : 1.203E+005 Log Koc: 5.080 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.667 (BCF = 4.648e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 7.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.761E+010 hours (7.339E+008 days) Half-Life from Model Lake : 1.921E+011 hours (8.006E+009 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00467 1.25 1000 Water 1.41 1.44e+003 1000 Soil 38.6 2.88e+003 1000 Sediment 60 1.3e+004 0 Persistence Time: 5.43e+003 hr
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