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- 2 of 2 defined stereocentres
Ethyl (2S,3R)-3-(3-dodecylphenyl)-2,3-dihydroxypropanoate
O=C(OCC)[C@@H](O)[C@H](O)c1cccc(c1)CCCCCCCCCCCC
InChI=1S/C23H38O4/c1-3-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(18-19)21(24)22(25)23(26)27-4-2/h14,16-18,21-22,24-25H,3-13,15H2,1-2H3/t21-,22+/m1/s1
JTXPUPMGVPYFRZ-YADHBBJMSA-N
CSID:8961244, http://www.chemspider.com/Chemical-Structure.8961244.html (accessed 13:11, 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) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.35 (Adapted Stein & Brown method) Melting Pt (deg C): 185.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-012 (Modified Grain method) Subcooled liquid VP: 3.61E-010 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): 0.001504 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.547E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: -3.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2221 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0462 (weeks ) Biowin4 (Primary Survey Model) : 3.9900 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7131 Biowin6 (MITI Non-Linear Model): 0.7914 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4462 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): 4.81E-008 Pa (3.61E-010 mm Hg) Log Koa (Koawin est ): 11.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.3 Octanol/air (Koa) model: 0.0587 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.825 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.5595 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.245 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1734 Log Koc: 3.239 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.720E-001 L/mol-sec Kb Half-Life at pH 8: 11.937 days Kb Half-Life at pH 7: 119.366 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.917 (BCF = 82.61) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 3.54E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 323.8 hours (13.49 days) Half-Life from Model Lake : 3695 hours (154 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.174 6.49 1000 Water 3.71 360 1000 Soil 31.3 720 1000 Sediment 64.8 3.24e+003 0 Persistence Time: 1.31e+003 hr
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