Try beta.chemspider
Pentyl 3,4,5-trihydroxybenzoate
CCCCCOC(=O)c1cc(c(c(c1)O)O)O
InChI=1S/C12H16O5/c1-2-3-4-5-17-12(16)8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,2-5H2,1H3
IIOADSXXVWNOSC-UHFFFAOYSA-N
CSID:427378, http://www.chemspider.com/Chemical-Structure.427378.html (accessed 05:13, Apr 25, 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) = 2.77 Log Kow (Exper. database match) = 2.67 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.80 (Adapted Stein & Brown method) Melting Pt (deg C): 159.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-006 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): 533.8 log Kow used: 2.67 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-016 atm-m3/mole Group Method: 1.28E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.547E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (exp database) Log Kaw used: -14.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2632 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2759 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1182 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7483 Biowin6 (MITI Non-Linear Model): 0.8144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7659 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 16.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 2.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.0302 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3972 Log Koc: 3.599 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.793E-002 L/mol-sec Kb Half-Life at pH 8: 1.225 years Kb Half-Life at pH 7: 12.246 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.356 (BCF = 22.69) log Kow used: 2.67 (expkow database) Volatilization from Water: Henry LC: 1.28E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.09E+012 hours (2.954E+011 days) Half-Life from Model Lake : 7.735E+013 hours (3.223E+012 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 7.51e-009 2.7 1000 Water 19.4 208 1000 Soil 80.5 416 1000 Sediment 0.146 1.87e+003 0 Persistence Time: 459 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight