Try beta.chemspider
- Double-bond stereo
(4-{(1E)-1-[3-(Benzyloxy)phenyl]-2-phenyl-1-buten-1-yl}phenoxy)acetic acid
O=C(O)COc1ccc(cc1)C(/c3cc(OCc2ccccc2)ccc3)=C(\c4ccccc4)CC
InChI=1S/C31H28O4/c1-2-29(24-12-7-4-8-13-24)31(25-16-18-27(19-17-25)35-22-30(32)33)26-14-9-15-28(20-26)34-21-23-10-5-3-6-11-23/h3-20H,2,21-22H2,1H3,(H,32,33)/b31-29+
PXEONTDIAQWTSL-OWWNRXNESA-N
CSID:8989286, http://www.chemspider.com/Chemical-Structure.8989286.html (accessed 07:31, 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) = 7.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.36 (Adapted Stein & Brown method) Melting Pt (deg C): 265.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-014 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 0.0008798 log Kow used: 7.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.676E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.65 (KowWin est) Log Kaw used: -11.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1191 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4649 (weeks-months) Biowin4 (Primary Survey Model) : 3.7271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0932 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0626 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): 4.68E-009 Pa (3.51E-011 mm Hg) Log Koa (Koawin est ): 18.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 641 Octanol/air (Koa) model: 1.57E+006 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 = 168.7043 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1965.599854 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.840 Min 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 : 4.978E+006 Log Koc: 6.697 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 = 1.000 (BCF = 10) log Kow used: 7.65 (estimated) Volatilization from Water: Henry LC: 1.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.38E+009 hours (3.075E+008 days) Half-Life from Model Lake : 8.051E+010 hours (3.354E+009 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 0.000215 0.0139 1000 Water 1.96 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.08e+003 hr
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