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- Double-bond stereo
1-[(E)-(Phenylimino)methyl]-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl 4-biphenylcarboxylate
c1ccc(cc1)c2ccc(cc2)C(=O)Oc3ccc4c(c3/C=N/c5ccccc5)c6c(o4)CCCC6
InChI=1S/C32H25NO3/c34-32(24-17-15-23(16-18-24)22-9-3-1-4-10-22)36-29-19-20-30-31(26-13-7-8-14-28(26)35-30)27(29)21-33-25-11-5-2-6-12-25/h1-6,9-12,15-21H,7-8,13-14H2/b33-21+
JFFDAJMOAKVLOG-QNKGDIEWSA-N
CSID:1271522, http://www.chemspider.com/Chemical-Structure.1271522.html (accessed 02:18, Jul 4, 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) = 8.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.76 (Adapted Stein & Brown method) Melting Pt (deg C): 269.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-014 (Modified Grain method) Subcooled liquid VP: 1.87E-011 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): 5.678e-005 log Kow used: 8.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3629e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.153E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.53 (KowWin est) Log Kaw used: -7.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0627 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1916 (months ) Biowin4 (Primary Survey Model) : 3.2691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2972 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5331 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): 2.49E-009 Pa (1.87E-011 mm Hg) Log Koa (Koawin est ): 15.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 1.22E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.7394 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.718E+008 Log Koc: 8.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.888E-001 L/mol-sec Kb Half-Life at pH 8: 20.634 days Kb Half-Life at pH 7: 206.339 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.717 (BCF = 521.7) log Kow used: 8.53 (estimated) Volatilization from Water: Henry LC: 1.66E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.659E+005 hours (3.191E+004 days) Half-Life from Model Lake : 8.356E+006 hours (3.481E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0132 1.41 1000 Water 1.38 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.76e+003 hr
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