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N-(4-Methylphenyl)-2-(1-phenylpropylidene)hydrazinecarbothioamide
CCC(=NNC(=S)Nc1ccc(cc1)C)c2ccccc2
InChI=1S/C17H19N3S/c1-3-16(14-7-5-4-6-8-14)19-20-17(21)18-15-11-9-13(2)10-12-15/h4-12H,3H2,1-2H3,(H2,18,20,21)
GKYTYMSYSSSDND-UHFFFAOYSA-N
CSID:581303, http://www.chemspider.com/Chemical-Structure.581303.html (accessed 11:17, Aug 1, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.95 (Adapted Stein & Brown method) Melting Pt (deg C): 161.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-008 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 0.04011 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.981E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -5.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9989 Biowin2 (Non-Linear Model) : 0.9792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4349 (weeks-months) Biowin4 (Primary Survey Model) : 3.5604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1192 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7978 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): 0.000272 Pa (2.04E-006 mm Hg) Log Koa (Koawin est ): 12.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 0.452 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.285 Mackay model : 0.469 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0404 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.453E+004 Log Koc: 4.162 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 = 4.260 (BCF = 1.819e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 3.66E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.759E+004 hours (1150 days) Half-Life from Model Lake : 3.011E+005 hours (1.255E+004 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 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 0.0288 2.12 1000 Water 2.69 900 1000 Soil 33.3 1.8e+003 1000 Sediment 64 8.1e+003 0 Persistence Time: 2.94e+003 hr
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