- 4 of 5 defined stereocentres
1,3,4,6-Tetra-O-acetyl-2-{[(2-chloroethyl)(nitroso)carbamoyl]amino}-2-deoxy-D-glucopyranose
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C)NC(=O)N(CCCl)N=O)OC(=O)C)OC(=O)C
InChI=1S/C17H24ClN3O11/c1-8(22)28-7-12-14(29-9(2)23)15(30-10(3)24)13(16(32-12)31-11(4)25)19-17(26)21(20-27)6-5-18/h12-16H,5-7H2,1-4H3,(H,19,26)/t12-,13-,14-,15-,16?/m1/s1
GKFKUZBTGYKBFS-XIHUBIEQSA-N
CSID:87827, http://www.chemspider.com/Chemical-Structure.87827.html (accessed 13:40, Sep 27, 2023)
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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.10 (Adapted Stein & Brown method) Melting Pt (deg C): 229.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method) Subcooled liquid VP: 3.31E-009 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): 137.1 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.711E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -21.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7561 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5133 (weeks-months) Biowin4 (Primary Survey Model) : 3.9580 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8683 Biowin6 (MITI Non-Linear Model): 0.1642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2085 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): 4.41E-007 Pa (3.31E-009 mm Hg) Log Koa (Koawin est ): 22.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8 Octanol/air (Koa) model: 8.69E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.4406 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3487 Log Koc: 3.542 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: 0.98 (estimated) Volatilization from Water: Henry LC: 6.6E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.947E+020 hours (8.114E+018 days) Half-Life from Model Lake : 2.124E+021 hours (8.851E+019 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.5e-014 3.81 1000 Water 40.9 900 1000 Soil 59.1 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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