Try beta.chemspider
3,4,5-Tris(benzyloxy)benzoic acid
C1=CC=C(C=C1)COC2=CC(=CC(=C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)O
InChI=1S/C28H24O5/c29-28(30)24-16-25(31-18-21-10-4-1-5-11-21)27(33-20-23-14-8-3-9-15-23)26(17-24)32-19-22-12-6-2-7-13-22/h1-17H,18-20H2,(H,29,30)
NRCGMEJBEDWPMG-UHFFFAOYSA-N
CSID:9309087, http://www.chemspider.com/Chemical-Structure.9309087.html (accessed 23:51, May 9, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.36 (Adapted Stein & Brown method) Melting Pt (deg C): 255.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-013 (Modified Grain method) Subcooled liquid VP: 1.17E-010 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): 0.004727 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7762e-005 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 : 1.18E-014 atm-m3/mole Group Method: 5.23E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.353E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4947 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2053 (months ) Biowin4 (Primary Survey Model) : 3.4660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3369 Biowin6 (MITI Non-Linear Model): 0.1082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6459 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): 1.56E-008 Pa (1.17E-010 mm Hg) Log Koa (Koawin est ): 18.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 192 Octanol/air (Koa) model: 1.65E+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 = 88.1129 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.457 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 : 1.558E+006 Log Koc: 6.193 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 = 1.750 (BCF = 56.23) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 5.23E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.35E+010 hours (9.79E+008 days) Half-Life from Model Lake : 2.563E+011 hours (1.068E+010 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.00152 2.91 1000 Water 1.6 1.44e+003 1000 Soil 44.3 2.88e+003 1000 Sediment 54.1 1.3e+004 0 Persistence Time: 5.75e+003 hr
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