Try beta.chemspider
- Double-bond stereo
(1E,2E)-3-(2-Chlorophenyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-2-propen-1-imine
Cc1cccc(c1)c2nc3cc(ccc3o2)/N=C/C=C/c4ccccc4Cl
InChI=1S/C23H17ClN2O/c1-16-6-4-8-18(14-16)23-26-21-15-19(11-12-22(21)27-23)25-13-5-9-17-7-2-3-10-20(17)24/h2-15H,1H3/b9-5+,25-13+
BORNFOCZNCAECU-IQRTTWFZSA-N
CSID:4862665, http://www.chemspider.com/Chemical-Structure.4862665.html (accessed 18:32, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.54 (Adapted Stein & Brown method) Melting Pt (deg C): 217.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method) Subcooled liquid VP: 1.48E-008 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): 0.009422 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.821E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -7.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4423 Biowin2 (Non-Linear Model) : 0.0236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0938 (months ) Biowin4 (Primary Survey Model) : 3.0759 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2974 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3006 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): 1.97E-006 Pa (1.48E-008 mm Hg) Log Koa (Koawin est ): 14.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52 Octanol/air (Koa) model: 46.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9404 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.5404 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.518 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.315E+007 Log Koc: 7.635 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 = 4.420 (BCF = 2.633e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 5.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.97E+006 hours (8.207E+004 days) Half-Life from Model Lake : 2.149E+007 hours (8.953E+005 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.0153 1.83 1000 Water 1.73 1.44e+003 1000 Soil 34.2 2.88e+003 1000 Sediment 64.1 1.3e+004 0 Persistence Time: 4.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight