ChemSpider 2D Image | 2-{[(Benzyloxy)carbonyl]amino}ethyl methyl 2-acetamido-2-deoxy-beta-D-mannopyranosiduronate | C19H26N2O9

2-{[(Benzyloxy)carbonyl]amino}ethyl methyl 2-acetamido-2-deoxy-β-D-mannopyranosiduronate

  • Molecular FormulaC19H26N2O9
  • Average mass426.418 Da
  • Monoisotopic mass426.163818 Da
  • ChemSpider ID9245093

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[(Benzyloxy)carbonyl]amino}ethyl methyl 2-acetamido-2-deoxy-β-D-mannopyranosiduronate [ACD/IUPAC Name]
2-{[(Benzyloxy)carbonyl]amino}ethyl-methyl-2-acetamido-2-desoxy-β-D-mannopyranosiduronat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[2-(acetylamino)-2-deoxy-6-methyl-β-D-mannopyranuronosyl]oxy]ethyl]-, phenylmethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 693.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 373.1±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 49.96
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 49.96
Polar Surface Area: 153 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 312.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-016  (Modified Grain method)
    Subcooled liquid VP: 8.33E-014 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):  1582
       log Kow used: -1.39 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.434E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -21.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.8710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6207  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0149
 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):  1.11E-011 Pa (8.33E-014 mm Hg)
  Log Koa (Koawin est  ): 20.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+005 
       Octanol/air (Koa) model:  2.47E+007 
   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 =  95.4778 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 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 :  1.291E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.118  days   
  Kb Half-Life at pH 7:       1.701  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+020  hours   (5.094E+018 days)
    Half-Life from Model Lake : 1.334E+021  hours   (5.557E+019 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       2.55e-009       2.69         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