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Heptyl 3,4,5-trihydroxybenzoate
CCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
InChI=1S/C14H20O5/c1-2-3-4-5-6-7-19-14(18)10-8-11(15)13(17)12(16)9-10/h8-9,15-17H,2-7H2,1H3
CMACDBPSYMYMKZ-UHFFFAOYSA-N
CSID:9315236, http://www.chemspider.com/Chemical-Structure.9315236.html (accessed 05:12, Jun 13, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.01 (Adapted Stein & Brown method) Melting Pt (deg C): 170.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-009 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 44.03 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-016 atm-m3/mole Group Method: 2.56E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.749E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -14.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2498 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2139 (weeks ) Biowin4 (Primary Survey Model) : 4.0777 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7637 Biowin6 (MITI Non-Linear Model): 0.8217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8179 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): 3.05E-005 Pa (2.29E-007 mm Hg) Log Koa (Koawin est ): 17.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0983 Octanol/air (Koa) model: 1.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.78 Mackay model : 0.887 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.8563 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.312 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.351E+004 Log Koc: 4.131 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 = 2.192 (BCF = 155.6) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 2.56E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.746E+012 hours (1.561E+011 days) Half-Life from Model Lake : 4.087E+013 hours (1.703E+012 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 2.46e-008 2.62 1000 Water 15.9 360 1000 Soil 82.9 720 1000 Sediment 1.21 3.24e+003 0 Persistence Time: 790 hr
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