Try beta.chemspider
4-Biphenylyl 3,4-dimethoxybenzoate
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)c3ccccc3
InChI=1S/C21H18O4/c1-23-19-13-10-17(14-20(19)24-2)21(22)25-18-11-8-16(9-12-18)15-6-4-3-5-7-15/h3-14H,1-2H3
CMHQVVGKBWFURG-UHFFFAOYSA-N
CSID:603864, http://www.chemspider.com/Chemical-Structure.603864.html (accessed 19:32, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.97 (Adapted Stein & Brown method) Melting Pt (deg C): 172.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-008 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 1.209 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090645 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.221E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -6.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1544 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5062 (weeks-months) Biowin4 (Primary Survey Model) : 3.7534 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5510 Biowin6 (MITI Non-Linear Model): 0.3646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2778 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): 5.23E-005 Pa (3.92E-007 mm Hg) Log Koa (Koawin est ): 11.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0574 Octanol/air (Koa) model: 0.0491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.675 Mackay model : 0.821 Octanol/air (Koa) model: 0.797 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4913 E-12 cm3/molecule-sec Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.304E+004 Log Koc: 4.519 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.434E-001 L/mol-sec Kb Half-Life at pH 8: 10.792 days Kb Half-Life at pH 7: 107.915 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.730 (BCF = 536.4) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.103E+005 hours (1.293E+004 days) Half-Life from Model Lake : 3.385E+006 hours (1.411E+005 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.065 10.5 1000 Water 11.1 900 1000 Soil 81.5 1.8e+003 1000 Sediment 7.41 8.1e+003 0 Persistence Time: 1.76e+003 hr
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