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- Double-bond stereo
(2Z,2'Z)-2,2'-[(1Z,2Z)-1,2-Propanediylidene]bis(N-phenylhydrazinecarbothioamide)
S=C(Nc1ccccc1)N/N=C(\C=N/NC(=S)Nc2ccccc2)C
InChI=1S/C17H18N6S2/c1-13(21-23-17(25)20-15-10-6-3-7-11-15)12-18-22-16(24)19-14-8-4-2-5-9-14/h2-12H,1H3,(H2,19,22,24)(H2,20,23,25)/b18-12-,21-13-
GKJUCRWAPUMSLT-YLNLGVMWSA-N
CSID:7851284, http://www.chemspider.com/Chemical-Structure.7851284.html (accessed 04:18, Apr 26, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.41 (Adapted Stein & Brown method) Melting Pt (deg C): 224.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-011 (Modified Grain method) Subcooled liquid VP: 6.58E-009 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): 0.04335 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.476E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -10.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2476 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3160 (weeks-months) Biowin4 (Primary Survey Model) : 3.7338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1049 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0630 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): 8.77E-007 Pa (6.58E-009 mm Hg) Log Koa (Koawin est ): 16.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42 Octanol/air (Koa) model: 3.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.8694 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.248E+004 Log Koc: 4.096 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 = 3.836 (BCF = 6851) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.669E+008 hours (3.612E+007 days) Half-Life from Model Lake : 9.457E+009 hours (3.94E+008 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.00104 1.2 1000 Water 3.69 900 1000 Soil 50 1.8e+003 1000 Sediment 46.3 8.1e+003 0 Persistence Time: 3.2e+003 hr
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