Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-2,3-Dihydroxypropyl (12S)-12-methyltetradecanoate
CC[C@H](C)CCCCCCCCCCC(=O)OC[C@@H](CO)O
InChI=1S/C18H36O4/c1-3-16(2)12-10-8-6-4-5-7-9-11-13-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3/t16-,17+/m0/s1
HLQJYDUSPITBCP-DLBZAZTESA-N
CSID:146786, http://www.chemspider.com/Chemical-Structure.146786.html (accessed 20:30, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.55 (Adapted Stein & Brown method) Melting Pt (deg C): 138.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-009 (Modified Grain method) Subcooled liquid VP: 4.92E-008 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): 0.4603 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-008 atm-m3/mole Group Method: 5.23E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.185E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -6.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0885 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9599 (weeks ) Biowin4 (Primary Survey Model) : 3.8790 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9785 Biowin6 (MITI Non-Linear Model): 0.9633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1205 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): 6.56E-006 Pa (4.92E-008 mm Hg) Log Koa (Koawin est ): 11.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.457 Octanol/air (Koa) model: 0.0431 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.775 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.9036 E-12 cm3/molecule-sec Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.786 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 81.26 Log Koc: 1.910 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.203 (BCF = 159.7) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 1.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.351E+004 hours (2646 days) Half-Life from Model Lake : 6.93E+005 hours (2.888E+004 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.358 7.57 1000 Water 15.6 360 1000 Soil 63.3 720 1000 Sediment 20.7 3.24e+003 0 Persistence Time: 676 hr
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