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- Double-bond stereo
(2E)-2-(4-Cyanobenzylidene)hydrazinecarbothioamide
C1=CC(=CC=C1/C=N/NC(=S)N)C#N
InChI=1S/C9H8N4S/c10-5-7-1-3-8(4-2-7)6-12-13-9(11)14/h1-4,6H,(H3,11,13,14)/b12-6+
XQPDUVUNLGKRGX-WUXMJOGZSA-N
CSID:7839046, http://www.chemspider.com/Chemical-Structure.7839046.html (accessed 09:55, Jul 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.02 (Adapted Stein & Brown method) Melting Pt (deg C): 133.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-006 (Modified Grain method) Subcooled liquid VP: 5.79E-005 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): 1116 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 139.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.146E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -7.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1675 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6112 (weeks-months) Biowin4 (Primary Survey Model) : 3.6933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3259 Biowin6 (MITI Non-Linear Model): 0.1812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0804 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): 0.00772 Pa (5.79E-005 mm Hg) Log Koa (Koawin est ): 9.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000389 Octanol/air (Koa) model: 0.000618 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0138 Mackay model : 0.0302 Octanol/air (Koa) model: 0.0471 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.7568 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.479 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 236.5 Log Koc: 2.374 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 = 0.478 (BCF = 3.006) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 3.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.543E+006 hours (1.06E+005 days) Half-Life from Model Lake : 2.775E+007 hours (1.156E+006 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00372 2.96 1000 Water 32.5 900 1000 Soil 67.5 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.19e+003 hr
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