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1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanediyl diacetate
CCCCCC(CC(CCc1ccc(c(c1)OC)O)OC(=O)C)OC(=O)C
InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3
PXBFKEHWQRAQQD-UHFFFAOYSA-N
CSID:4476431, http://www.chemspider.com/Chemical-Structure.4476431.html (accessed 14:46, Jun 28, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.03 (Adapted Stein & Brown method) Melting Pt (deg C): 143.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-008 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 0.1356 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-012 atm-m3/mole Group Method: 5.35E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.867E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -9.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3256 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8605 (weeks ) Biowin4 (Primary Survey Model) : 4.0741 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6929 Biowin6 (MITI Non-Linear Model): 0.7183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2187 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): 3.97E-005 Pa (2.98E-007 mm Hg) Log Koa (Koawin est ): 15.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0755 Octanol/air (Koa) model: 393 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.732 Mackay model : 0.858 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.7619 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.566E+004 Log Koc: 4.195 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.138E-002 L/mol-sec Kb Half-Life at pH 8: 130.693 days Kb Half-Life at pH 7: 3.578 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.334 (BCF = 215.8) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 5.35E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.135E+008 hours (8.894E+006 days) Half-Life from Model Lake : 2.329E+009 hours (9.703E+007 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.000317 4.52 1000 Water 11.2 360 1000 Soil 67.6 720 1000 Sediment 21.2 3.24e+003 0 Persistence Time: 972 hr
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