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1,3-Dihydroxy-2-propanyl 10-undecenoate
C=CCCCCCCCCC(=O)OC(CO)CO
InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-10-14(17)18-13(11-15)12-16/h2,13,15-16H,1,3-12H2
SYFKEANHFZHYLD-UHFFFAOYSA-N
CSID:8032167, http://www.chemspider.com/Chemical-Structure.8032167.html (accessed 09:55, May 18, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.01 (Adapted Stein & Brown method) Melting Pt (deg C): 111.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-008 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 53.63 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 498.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-009 atm-m3/mole Group Method: 3.46E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.565E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -6.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1162 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0884 (weeks ) Biowin4 (Primary Survey Model) : 3.9628 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0716 Biowin6 (MITI Non-Linear Model): 0.9782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1469 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): 8.41E-005 Pa (6.31E-007 mm Hg) Log Koa (Koawin est ): 9.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0357 Octanol/air (Koa) model: 0.00167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.563 Mackay model : 0.74 Octanol/air (Koa) model: 0.118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.3010 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.603 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec Kb Half-Life at pH 8: 1.026 years Kb Half-Life at pH 7: 10.259 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.642 (BCF = 43.9) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.389E+005 hours (9952 days) Half-Life from Model Lake : 2.606E+006 hours (1.086E+005 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.114 4.24 1000 Water 19.1 360 1000 Soil 80.4 720 1000 Sediment 0.344 3.24e+003 0 Persistence Time: 653 hr
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