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- Double-bond stereo
(2Z)-2-[4-(Dimethylamino)benzylidene]-N-(3-methylphenyl)hydrazinecarbothioamide
Cc1cccc(c1)NC(=S)N/N=C\c2ccc(cc2)N(C)C
InChI=1S/C17H20N4S/c1-13-5-4-6-15(11-13)19-17(22)20-18-12-14-7-9-16(10-8-14)21(2)3/h4-12H,1-3H3,(H2,19,20,22)/b18-12-
FXBGEGYVUMXLDA-PDGQHHTCSA-N
CSID:4536137, http://www.chemspider.com/Chemical-Structure.4536137.html (accessed 21:09, Apr 25, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.39 (Adapted Stein & Brown method) Melting Pt (deg C): 174.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-008 (Modified Grain method) Subcooled liquid VP: 9E-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): 0.5918 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.771E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -7.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6584 Biowin2 (Non-Linear Model) : 0.4056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1249 (months ) Biowin4 (Primary Survey Model) : 3.2459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0773 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0679 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): 0.00012 Pa (9E-007 mm Hg) Log Koa (Koawin est ): 12.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 1.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.475 Mackay model : 0.667 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.6056 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.778 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.268E+004 Log Koc: 4.103 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 = 3.127 (BCF = 1338) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 3.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.136E+006 hours (1.307E+005 days) Half-Life from Model Lake : 3.421E+007 hours (1.425E+006 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00248 0.959 1000 Water 6.61 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 18.9 1.3e+004 0 Persistence Time: 3.23e+003 hr
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