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- Double-bond stereo
(2E)-N-(3-Methylphenyl)-2-(2-nitrobenzylidene)hydrazinecarbothioamide
Cc1cccc(c1)NC(=S)N/N=C/c2ccccc2[N+](=O)[O-]
InChI=1S/C15H14N4O2S/c1-11-5-4-7-13(9-11)17-15(22)18-16-10-12-6-2-3-8-14(12)19(20)21/h2-10H,1H3,(H2,17,18,22)/b16-10+
LYWKWNWIGLGLJA-MHWRWJLKSA-N
CSID:5264689, http://www.chemspider.com/Chemical-Structure.5264689.html (accessed 14:47, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.59 (Adapted Stein & Brown method) Melting Pt (deg C): 194.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-009 (Modified Grain method) Subcooled liquid VP: 2.68E-007 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): 0.4766 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.879E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -8.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5577 Biowin2 (Non-Linear Model) : 0.3328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2058 (months ) Biowin4 (Primary Survey Model) : 3.4227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1866 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0480 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): 3.57E-005 Pa (2.68E-007 mm Hg) Log Koa (Koawin est ): 13.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.084 Octanol/air (Koa) model: 2.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.752 Mackay model : 0.87 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.0169 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5354 Log Koc: 3.729 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 = 2.849 (BCF = 707.1) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 8.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+007 hours (5.281E+005 days) Half-Life from Model Lake : 1.383E+008 hours (5.761E+006 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.00177 1.45 1000 Water 7.61 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 9.68 1.3e+004 0 Persistence Time: 3.05e+003 hr
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