ChemSpider 2D Image | 2-{[(Benzyloxy)carbonyl]amino}-2-deoxyhexopyranose | C14H19NO7

2-{[(Benzyloxy)carbonyl]amino}-2-deoxyhexopyranose

  • Molecular FormulaC14H19NO7
  • Average mass313.303 Da
  • Monoisotopic mass313.116150 Da
  • ChemSpider ID305708

More details:

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

2-{[(Benzyloxy)carbonyl]amino}-2-deoxyhexopyranose [ACD/IUPAC Name]
2-{[(Benzyloxy)carbonyl]amino}-2-desoxyhexopyranose [German] [ACD/IUPAC Name]
2-{[(Benzyloxy)carbonyl]amino}-2-désoxyhexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, 2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]- [ACD/Index Name]
137157-50-7 [RN]
16684-31-4 [RN]
7474-40-0 [RN]
BENZYL N-[2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]CARBAMATE
N-Carbobenzyloxy Mannosamine

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

NSC401824 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 606.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.3±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 75.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.08
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.06
Polar Surface Area: 128 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 75.5±5.0 dyne/cm
Molar Volume: 212.6±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-011 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):  8332
       log Kow used: 0.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5700 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  5700.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -17.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0936
   Biowin2 (Non-Linear Model)     :   0.9176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1133  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.1265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0668
 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):  3.44E-009 Pa (2.58E-011 mm Hg)
  Log Koa (Koawin est  ): 18.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  872 
       Octanol/air (Koa) model:  3.05E+005 
   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 = 128.0161 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 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 :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+016  hours   (1.707E+015 days)
    Half-Life from Model Lake : 4.469E+017  hours   (1.862E+016 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       2.82e-008       2.01         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 583 hr

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