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- 1 of 1 defined stereocentres
Methyl (3R)-3-hydroxy-4-(trityloxy)butanoate
COC(=O)CC(COC(c1ccccc1)(c2ccccc2)c3ccccc3)O
InChI=1S/C24H24O4/c1-27-23(26)17-22(25)18-28-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,25H,17-18H2,1H3/t22-/m1/s1
NQIXPBJBTPYBQH-JOCHJYFZSA-N
CSID:9265276, http://www.chemspider.com/Chemical-Structure.9265276.html (accessed 22:57, Jun 15, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.77 (Adapted Stein & Brown method) Melting Pt (deg C): 190.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 4.684 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.121E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7542 Biowin2 (Non-Linear Model) : 0.9571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5127 (weeks-months) Biowin4 (Primary Survey Model) : 3.5145 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3380 Biowin6 (MITI Non-Linear Model): 0.1172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4211 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.77E-008 Pa (5.83E-010 mm Hg) Log Koa (Koawin est ): 15.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.6 Octanol/air (Koa) model: 991 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8814 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.156 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6254 Log Koc: 3.796 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.779 (BCF = 60.13) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 6.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.632E+010 hours (6.801E+008 days) Half-Life from Model Lake : 1.781E+011 hours (7.419E+009 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000968 8.31 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.89e+003 hr
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