Try beta.chemspider
- 5 of 5 defined stereocentres
1,3,4,6-Tetra-O-acetyl-2-deoxy-2-{1-methyl-2-[methyl(nitroso)carbamoyl]hydrazino}-alpha-D-altropyranose
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC(=O)C)N(C)NC(=O)N(C)N=O)OC(=O)C)OC(=O)C
InChI=1S/C17H26N4O11/c1-8(22)28-7-12-14(29-9(2)23)15(30-10(3)24)13(16(32-12)31-11(4)25)20(5)18-17(26)21(6)19-27/h12-16H,7H2,1-6H3,(H,18,26)/t12-,13+,14-,15+,16+/m1/s1
POXLQZUAWDHTMG-LEOABGAYSA-N
CSID:111735, http://www.chemspider.com/Chemical-Structure.111735.html (accessed 18:10, Apr 26, 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) = -1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.30 (Adapted Stein & Brown method) Melting Pt (deg C): 220.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-011 (Modified Grain method) Subcooled liquid VP: 1.06E-008 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): 554.1 log Kow used: -1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.542E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.12 (KowWin est) Log Kaw used: -23.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8768 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7295 (weeks-months) Biowin4 (Primary Survey Model) : 4.0867 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4540 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0121 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): 1.41E-006 Pa (1.06E-008 mm Hg) Log Koa (Koawin est ): 22.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12 Octanol/air (Koa) model: 3.53E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7100 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2241 Log Koc: 3.351 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.596E-001 L/mol-sec Kb Half-Life at pH 8: 22.305 days Kb Half-Life at pH 7: 223.054 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.12 (estimated) Volatilization from Water: Henry LC: 1.29E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.76E+021 hours (4.067E+020 days) Half-Life from Model Lake : 1.065E+023 hours (4.436E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.22e-016 3.1 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight