Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3R)-5-[(2,2-Dimethylpropanoyl)oxy]-3-(4-methylphenyl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentyl pivalate
O=C(OC(C)(C)C)N[C@H]([C@@H](c1ccc(cc1)C)CCOC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChI=1S/C27H43NO6/c1-18-11-13-19(14-12-18)20(15-16-32-22(29)25(2,3)4)21(17-33-23(30)26(5,6)7)28-24(31)34-27(8,9)10/h11-14,20-21H,15-17H2,1-10H3,(H,28,31)/t20-,21+/m1/s1
WQUOFIMKLCNLLZ-RTWAWAEBSA-N
CSID:9595068, http://www.chemspider.com/Chemical-Structure.9595068.html (accessed 09:01, May 12, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.84 (Adapted Stein & Brown method) Melting Pt (deg C): 172.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-009 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 0.000712 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.543E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -10.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5056 Biowin2 (Non-Linear Model) : 0.7988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5913 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3038 Biowin6 (MITI Non-Linear Model): 0.0877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4618 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): 2.8E-005 Pa (2.1E-007 mm Hg) Log Koa (Koawin est ): 17.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 5.43E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5040 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.106E+005 Log Koc: 5.044 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.144E-003 L/mol-sec Kb Half-Life at pH 8: 2.697 years Kb Half-Life at pH 7: 26.969 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.541 (BCF = 3.479e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 1.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.312E+008 hours (3.047E+007 days) Half-Life from Model Lake : 7.977E+009 hours (3.324E+008 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 9.68e-006 6.34 1000 Water 0.632 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 46.2 3.89e+004 0 Persistence Time: 1.48e+004 hr
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