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- Double-bond stereo
1-[(E)-1,2-Diphenylvinyl]-3-methoxydibenzo[b,d]furan
COC1=CC(=C2C3=CC=CC=C3OC2=C1)/C(=C/C4=CC=CC=C4)/C5=CC=CC=C5
InChI=1S/C27H20O2/c1-28-21-17-24(27-22-14-8-9-15-25(22)29-26(27)18-21)23(20-12-6-3-7-13-20)16-19-10-4-2-5-11-19/h2-18H,1H3/b23-16+
IGPUYWJYFXJZII-XQNSMLJCSA-N
CSID:9778001, http://www.chemspider.com/Chemical-Structure.9778001.html (accessed 20:36, Jul 6, 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) = 7.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.24 (Adapted Stein & Brown method) Melting Pt (deg C): 218.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-011 (Modified Grain method) Subcooled liquid VP: 9.46E-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): 0.0001025 log Kow used: 7.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7381e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.953E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.62 (KowWin est) Log Kaw used: -6.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0883 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2950 (weeks-months) Biowin4 (Primary Survey Model) : 3.4686 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1207 Biowin6 (MITI Non-Linear Model): 0.0235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0515 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): 1.26E-006 Pa (9.46E-009 mm Hg) Log Koa (Koawin est ): 14.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38 Octanol/air (Koa) model: 100 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3579 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 302.399994 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.457 Min Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.983E+007 Log Koc: 7.600 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 = 3.956 (BCF = 9041) log Kow used: 7.62 (estimated) Volatilization from Water: Henry LC: 2.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.544E+005 hours (1.893E+004 days) Half-Life from Model Lake : 4.957E+006 hours (2.066E+005 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00135 0.0869 1000 Water 1.96 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.08e+003 hr
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