Try beta.chemspider
Methyl 2-[({2-[(benzylsulfanyl)acetyl]hydrazino}carbonothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
COC(=O)c1c2c(sc1NC(=S)NNC(=O)CSCc3ccccc3)CCCC2
InChI=1S/C20H23N3O3S3/c1-26-19(25)17-14-9-5-6-10-15(14)29-18(17)21-20(27)23-22-16(24)12-28-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,22,24)(H2,21,23,27)
AZMBKZNXRSQRTP-UHFFFAOYSA-N
CSID:3666676, http://www.chemspider.com/Chemical-Structure.3666676.html (accessed 22:51, Jul 11, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.13 (Adapted Stein & Brown method) Melting Pt (deg C): 276.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-014 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 0.1785 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.342E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -15.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1553 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1639 (months ) Biowin4 (Primary Survey Model) : 3.5013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5648 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3634 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): 1.04E-009 Pa (7.83E-012 mm Hg) Log Koa (Koawin est ): 20.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+003 Octanol/air (Koa) model: 7.1E+007 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 = 288.2904 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.713 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.296E+004 Log Koc: 4.112 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 = 2.838 (BCF = 688.9) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 3.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.684E+014 hours (1.535E+013 days) Half-Life from Model Lake : 4.019E+015 hours (1.674E+014 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 3.25e-006 0.89 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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