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N-(Diphenylmethyl)hydrazinecarbothioamide
c1ccc(cc1)C(c2ccccc2)NC(=S)NN
InChI=1S/C14H15N3S/c15-17-14(18)16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H2,16,17,18)
BPZRVDYOCCVVPL-UHFFFAOYSA-N
CSID:2017131, http://www.chemspider.com/Chemical-Structure.2017131.html (accessed 23:35, May 21, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.29 (Adapted Stein & Brown method) Melting Pt (deg C): 151.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-007 (Modified Grain method) Subcooled liquid VP: 8.18E-006 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): 3296 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 491.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.274E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -9.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0914 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months) Biowin4 (Primary Survey Model) : 3.6916 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2274 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2166 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): 0.00109 Pa (8.18E-006 mm Hg) Log Koa (Koawin est ): 11.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00275 Octanol/air (Koa) model: 0.0857 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0904 Mackay model : 0.18 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.2939 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.21E+004 Log Koc: 4.083 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 = 0.944 (BCF = 8.785) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 9.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.95E+007 hours (4.146E+006 days) Half-Life from Model Lake : 1.085E+009 hours (4.523E+007 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 9.7e-005 1.67 1000 Water 20.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.0946 8.1e+003 0 Persistence Time: 1.49e+003 hr
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