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N-{[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl}propanamide
CCC(=O)NC(=S)Nc1nc(cs1)c2cccc(c2)[N+](=O)[O-]
InChI=1S/C13H12N4O3S2/c1-2-11(18)15-12(21)16-13-14-10(7-22-13)8-4-3-5-9(6-8)17(19)20/h3-7H,2H2,1H3,(H2,14,15,16,18,21)
GVHFNYJZORSYHD-UHFFFAOYSA-N
CSID:1641964, http://www.chemspider.com/Chemical-Structure.1641964.html (accessed 02:32, Jul 30, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.19 (Adapted Stein & Brown method) Melting Pt (deg C): 238.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-012 (Modified Grain method) Subcooled liquid VP: 1.07E-009 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): 16.9 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.391E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -14.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7027 Biowin2 (Non-Linear Model) : 0.7514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1778 (months ) Biowin4 (Primary Survey Model) : 3.6649 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1320 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0445 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 17.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 3.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9627 E-12 cm3/molecule-sec Half-Life = 1.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 760.8 Log Koc: 2.881 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 = 1.334 (BCF = 21.59) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 8.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.329E+013 hours (5.537E+011 days) Half-Life from Model Lake : 1.45E+014 hours (6.041E+012 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 5.86e-007 25.8 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.48e+003 hr
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