Try beta.chemspider
- Double-bond stereo
(1E,2E)-3-(4-Chlorophenyl)-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-propen-1-imine
c1cc(ccc1/C=C/C=N/c2ccc3c(c2)nc(o3)c4cc(ccc4Cl)Cl)Cl
InChI=1S/C22H13Cl3N2O/c23-15-5-3-14(4-6-15)2-1-11-26-17-8-10-21-20(13-17)27-22(28-21)18-12-16(24)7-9-19(18)25/h1-13H/b2-1+,26-11+
PSOZKQIGMSJVFV-ZOMGDLOTSA-N
CSID:4715781, http://www.chemspider.com/Chemical-Structure.4715781.html (accessed 08:10, 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) = 7.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.33 (Adapted Stein & Brown method) Melting Pt (deg C): 229.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-011 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 0.001002 log Kow used: 7.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.163E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.39 (KowWin est) Log Kaw used: -7.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0033 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6342 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7346 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4979 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6379 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): 4.36E-007 Pa (3.27E-009 mm Hg) Log Koa (Koawin est ): 15.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88 Octanol/air (Koa) model: 515 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9613 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.5613 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.976 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.769 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.988E+007 Log Koc: 7.844 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 = 4.274 (BCF = 1.877e+004) log Kow used: 7.39 (estimated) Volatilization from Water: Henry LC: 2.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.234E+006 hours (1.764E+005 days) Half-Life from Model Lake : 4.619E+007 hours (1.924E+006 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.0074 2 1000 Water 0.763 4.32e+003 1000 Soil 41.8 8.64e+003 1000 Sediment 57.5 3.89e+004 0 Persistence Time: 1.1e+004 hr
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