Try beta.chemspider
- 5 of 5 defined stereocentres
(6R)-3,4,5-Tri-O-acetyl-2,6-anhydro-1-deoxy-6-(nitromethyl)-D-galactitol
O=[N+]([O-])C[C@H]1O[C@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)C
InChI=1S/C13H19NO9/c1-6-11(21-7(2)15)13(23-9(4)17)12(22-8(3)16)10(20-6)5-14(18)19/h6,10-13H,5H2,1-4H3/t6-,10+,11+,12+,13+/m0/s1
SCFUZPPHFGYSLT-WSBJEXOASA-N
CSID:9133762, http://www.chemspider.com/Chemical-Structure.9133762.html (accessed 17:10, May 16, 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) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.08 (Adapted Stein & Brown method) Melting Pt (deg C): 113.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-006 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 4759 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44742 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-015 atm-m3/mole Group Method: 2.45E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.668E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -13.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7641 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8746 (weeks ) Biowin4 (Primary Survey Model) : 4.0440 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8665 Biowin6 (MITI Non-Linear Model): 0.4988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9993 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): 0.00397 Pa (2.98E-005 mm Hg) Log Koa (Koawin est ): 13.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000755 Octanol/air (Koa) model: 2.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0265 Mackay model : 0.057 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.1055 E-12 cm3/molecule-sec Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0418 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.52 Log Koc: 1.752 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.725E-001 L/mol-sec Kb Half-Life at pH 8: 29.442 days Kb Half-Life at pH 7: 294.416 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.21 (estimated) Volatilization from Water: Henry LC: 1.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.032E+011 hours (2.93E+010 days) Half-Life from Model Lake : 7.671E+012 hours (3.196E+011 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 3.68e-008 8.25 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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