Try beta.chemspider
N-{[4-(4-Pyridinylmethyl)phenyl]carbamothioyl}-1,3-benzodioxole-5-carboxamide
c1cc(ccc1Cc2ccncc2)NC(=S)NC(=O)c3ccc4c(c3)OCO4
InChI=1S/C21H17N3O3S/c25-20(16-3-6-18-19(12-16)27-13-26-18)24-21(28)23-17-4-1-14(2-5-17)11-15-7-9-22-10-8-15/h1-10,12H,11,13H2,(H2,23,24,25,28)
JMEBBVILGQAUJY-UHFFFAOYSA-N
CSID:1655432, http://www.chemspider.com/Chemical-Structure.1655432.html (accessed 18:52, Jun 15, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.25 (Adapted Stein & Brown method) Melting Pt (deg C): 256.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 477.4 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.334E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -14.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1869 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9193 (months ) Biowin4 (Primary Survey Model) : 3.5871 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1814 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3989 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): 1.39E-008 Pa (1.04E-010 mm Hg) Log Koa (Koawin est ): 16.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 1.02E+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 = 243.8711 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs 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 : 286.9 Log Koc: 2.458 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.248 (BCF = 17.68) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.821E+012 hours (2.425E+011 days) Half-Life from Model Lake : 6.35E+013 hours (2.646E+012 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 1.69e-005 0.878 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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