- 5 of 5 defined stereocentres
2-(4-Nitrophenyl)ethyl 4-O-acetyl-2-azido-6-O-benzyl-2-deoxy-alpha-D-galactopyranoside
CC(=O)OC1C(OC(C(C1O)N=[N+]=[N-])OCCc2ccc(cc2)[N+](=O)[O-])COCc3ccccc3
InChI=1S/C23H26N4O8/c1-15(28)34-22-19(14-32-13-17-5-3-2-4-6-17)35-23(20(21(22)29)25-26-24)33-12-11-16-7-9-18(10-8-16)27(30)31/h2-10,19-23,29H,11-14H2,1H3/t19-,20-,21-,22+,23+/m1/s1
HSXYIVUVTNXYEP-CCSDVLNMSA-N
CSID:9246114, http://www.chemspider.com/Chemical-Structure.9246114.html (accessed 21:31, Apr 19, 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) = -4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 764.54 (Adapted Stein & Brown method) Melting Pt (deg C): 336.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-022 (Modified Grain method) Subcooled liquid VP: 7.41E-019 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): 3.94e+005 log Kow used: -4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.549E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.08 (KowWin est) Log Kaw used: -25.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3160 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1736 (months ) Biowin4 (Primary Survey Model) : 3.3016 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3017 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8830 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): 9.88E-017 Pa (7.41E-019 mm Hg) Log Koa (Koawin est ): 21.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+010 Octanol/air (Koa) model: 1.57E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1556 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.755 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (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 : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -4.08 (estimated) Volatilization from Water: Henry LC: 3.18E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.065E+024 hours (1.694E+023 days) Half-Life from Model Lake : 4.435E+025 hours (1.848E+024 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 1.28e-008 3.51 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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