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- 3 of 3 defined stereocentres
(1R)-4-O-Acetyl-2,5-dideoxy-1,3-O-isopropylidene-1-C-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-5-nitro-D-erythro-pentitol
[O-][N+](=O)C[C@@H](OC(=O)C)[C@H]1OC(O[C@@H](CC(=O)OC(C)(C)C)C1)(C)C
InChI=1S/C16H27NO8/c1-10(18)22-13(9-17(20)21)12-7-11(23-16(5,6)24-12)8-14(19)25-15(2,3)4/h11-13H,7-9H2,1-6H3/t11-,12+,13-/m1/s1
MNTZRJLTTSLORM-FRRDWIJNSA-N
CSID:9327745, http://www.chemspider.com/Chemical-Structure.9327745.html (accessed 01:04, Jul 7, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.47 (Adapted Stein & Brown method) Melting Pt (deg C): 125.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-006 (Modified Grain method) Subcooled liquid VP: 2.21E-005 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): 13.31 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 360.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.753E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -10.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1387 Biowin2 (Non-Linear Model) : 0.0138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2394 (months ) Biowin4 (Primary Survey Model) : 3.4579 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5579 Biowin6 (MITI Non-Linear Model): 0.1711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6356 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): 0.00295 Pa (2.21E-005 mm Hg) Log Koa (Koawin est ): 13.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00102 Octanol/air (Koa) model: 2.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0355 Mackay model : 0.0753 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7370 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.230 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0554 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.206E-001 L/mol-sec Kb Half-Life at pH 8: 66.524 days Kb Half-Life at pH 7: 1.821 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.292 (BCF = 19.57) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 9.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.202E+009 hours (5.008E+007 days) Half-Life from Model Lake : 1.311E+010 hours (5.464E+008 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 5.4e-006 6.46 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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