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- Double-bond stereo
4-[(E)-(3,5-Dichloro-2-hydroxybenzylidene)amino]benzonitrile
c1cc(ccc1C#N)/N=C/c2cc(cc(c2O)Cl)Cl
InChI=1S/C14H8Cl2N2O/c15-11-5-10(14(19)13(16)6-11)8-18-12-3-1-9(7-17)2-4-12/h1-6,8,19H/b18-8+
MOFKJBNJSRNGLK-QGMBQPNBSA-N
CSID:12552639, http://www.chemspider.com/Chemical-Structure.12552639.html (accessed 23:09, Jun 15, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.06 (Adapted Stein & Brown method) Melting Pt (deg C): 164.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-008 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 26.17 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.162E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -8.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6669 Biowin2 (Non-Linear Model) : 0.5978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1166 (months ) Biowin4 (Primary Survey Model) : 3.0715 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0338 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4272 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): 7.77E-005 Pa (5.83E-007 mm Hg) Log Koa (Koawin est ): 12.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0386 Octanol/air (Koa) model: 0.402 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.582 Mackay model : 0.755 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9359 E-12 cm3/molecule-sec Half-Life = 2.718 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.469E+004 Log Koc: 4.738 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 = 1.639 (BCF = 43.56) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 5.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.84E+007 hours (7.666E+005 days) Half-Life from Model Lake : 2.007E+008 hours (8.363E+006 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.000717 65.2 1000 Water 9.1 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.911 1.3e+004 0 Persistence Time: 2.84e+003 hr
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