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- Double-bond stereo
(2E)-3-Oxo-3-phenyl-2-(phenylhydrazono)propanenitrile
c1ccc(cc1)C(=O)/C(=N/Nc2ccccc2)/C#N
InChI=1S/C15H11N3O/c16-11-14(15(19)12-7-3-1-4-8-12)18-17-13-9-5-2-6-10-13/h1-10,17H/b18-14+
BSUQPKCNPVQHEV-NBVRZTHBSA-N
CSID:4686158, http://www.chemspider.com/Chemical-Structure.4686158.html (accessed 21:31, May 3, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.01 (Adapted Stein & Brown method) Melting Pt (deg C): 147.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-007 (Modified Grain method) Subcooled liquid VP: 4.74E-006 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): 0.7847 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 511.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.145E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -5.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1989 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5875 (weeks-months) Biowin4 (Primary Survey Model) : 3.4105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2421 Biowin6 (MITI Non-Linear Model): 0.0830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0737 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): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 11.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 0.0288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.697 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4354 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 670.1 Log Koc: 2.826 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 = 3.342 (BCF = 2199) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 3.71E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.492E+004 hours (1038 days) Half-Life from Model Lake : 2.72E+005 hours (1.133E+004 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0917 5.78 1000 Water 8.36 900 1000 Soil 59.1 1.8e+003 1000 Sediment 32.5 8.1e+003 0 Persistence Time: 1.89e+003 hr
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