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- Double-bond stereo
(2E)-2-[(2-Methoxy-1-naphthyl)methylene]-N-(4-methylphenyl)hydrazinecarbothioamide
Cc1ccc(cc1)NC(=S)N/N=C/c2c3ccccc3ccc2OC
InChI=1S/C20H19N3OS/c1-14-7-10-16(11-8-14)22-20(25)23-21-13-18-17-6-4-3-5-15(17)9-12-19(18)24-2/h3-13H,1-2H3,(H2,22,23,25)/b21-13+
QKOHQHMVPUHAIX-FYJGNVAPSA-N
CSID:4489514, http://www.chemspider.com/Chemical-Structure.4489514.html (accessed 00:15, Jul 6, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.46 (Adapted Stein & Brown method) Melting Pt (deg C): 212.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-008 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): 0.04262 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.107E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -8.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9779 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2397 (months ) Biowin4 (Primary Survey Model) : 3.5576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1087 Biowin6 (MITI Non-Linear Model): 0.0276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9263 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 14.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 56.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.9241 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.746E+004 Log Koc: 4.574 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 = 3.958 (BCF = 9071) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 1.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.121E+006 hours (3.8E+005 days) Half-Life from Model Lake : 9.95E+007 hours (4.146E+006 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00669 1.11 1000 Water 2.57 1.44e+003 1000 Soil 43.1 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 4.46e+003 hr
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