N'~1~,N'~3~-Dimethyl-N'~1~,N'~3~-bis(phenylcarbonothioyl)malonohydrazide
CN(C(=S)c1ccccc1)NC(=O)CC(=O)NN(C)C(=S)c2ccccc2 CopyCopied
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25) CopyCopied
BKJIXTWSNXCKJH-UHFFFAOYSA-N CopyCopied
CSID:265501, http://www.chemspider.com/Chemical-Structure.265501.html (accessed 05:29, Jan 24, 2018) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.46 (Adapted Stein & Brown method) Melting Pt (deg C): 280.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-015 (Modified Grain method) Subcooled liquid VP: 4.72E-012 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): 35.21 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -15.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8131 Biowin2 (Non-Linear Model) : 0.7150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3581 (weeks-months) Biowin4 (Primary Survey Model) : 3.2797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7200 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1850 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): 6.29E-010 Pa (4.72E-012 mm Hg) Log Koa (Koawin est ): 18.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77E+003 Octanol/air (Koa) model: 3.83E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6465 E-12 cm3/molecule-sec Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2516 Log Koc: 3.401 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 = 1.046 (BCF = 11.11) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 2.92E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.013E+014 hours (1.672E+013 days) Half-Life from Model Lake : 4.378E+015 hours (1.824E+014 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 9.69e-006 11.3 1000 Water 18.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 1.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight