Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,2S,3R)-3,4-Diacetoxy-1-cyano-1,2-butanediyl diacetate
O=C(O[C@H](C#N)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)C
InChI=1S/C13H17NO8/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h11-13H,6H2,1-4H3/t11-,12-,13+/m1/s1
YHTPKBYAZJOQCI-UPJWGTAASA-N
CSID:5398936, http://www.chemspider.com/Chemical-Structure.5398936.html (accessed 22:13, 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) = -0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.38 (Adapted Stein & Brown method) Melting Pt (deg C): -75.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000451 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.281e+004 log Kow used: -0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8158e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.202E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (KowWin est) Log Kaw used: -9.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6012 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9809 (weeks ) Biowin4 (Primary Survey Model) : 4.2435 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1198 Biowin6 (MITI Non-Linear Model): 0.9747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7336 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): 0.0601 Pa (0.000451 mm Hg) Log Koa (Koawin est ): 8.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.99E-005 Octanol/air (Koa) model: 7.36E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0018 Mackay model : 0.00398 Octanol/air (Koa) model: 0.00586 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1242 E-12 cm3/molecule-sec Half-Life = 0.882 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00289 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 488.9 Log Koc: 2.689 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.668E+001 L/mol-sec Kb Half-Life at pH 8: 2.887 hours Kb Half-Life at pH 7: 1.203 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.73 (estimated) Volatilization from Water: Henry LC: 1.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.839E+007 hours (2.85E+006 days) Half-Life from Model Lake : 7.461E+008 hours (3.109E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000358 21.2 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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