ChemSpider 2D Image | N-(Acetylcarbamoyl)-beta-D-glucopyranosylamine | C9H16N2O7

N-(Acetylcarbamoyl)-β-D-glucopyranosylamine

  • Molecular FormulaC9H16N2O7
  • Average mass264.233 Da
  • Monoisotopic mass264.095764 Da
  • ChemSpider ID394060

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

N-(Acetylcarbamoyl)-β-D-glucopyranosylamin [German] [ACD/IUPAC Name]
N-(Acetylcarbamoyl)-β-D-glucopyranosylamine [ACD/IUPAC Name]
N-(Acétylcarbamoyl)-β-D-glucopyranosylamine [French] [ACD/IUPAC Name]
β-D-Glucopyranosylamine, N-[(acetylamino)carbonyl]- [ACD/Index Name]
AHI
AZC
DESCARBOXY-NOR-N(ω)-HYDROXY-L-ARGININE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443455/
N-ACETYL-N'-β-D-GLUCOPYRANOSYL UREA

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.594
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.82
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.81
Polar Surface Area: 148 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 167.9±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) =  -2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.03E-013 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):  7.202e+004
       log Kow used: -2.19 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.19  (KowWin est)
  Log Kaw used:  -18.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9093
   Biowin2 (Non-Linear Model)     :   0.5740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6841
   Biowin6 (MITI Non-Linear Model):   0.1992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2536
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.37E-011 Pa (1.03E-013 mm Hg)
  Log Koa (Koawin est  ): 15.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+005 
       Octanol/air (Koa) model:  2.26E+003 
   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 = 115.0832 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.566E+016  hours   (2.319E+015 days)
    Half-Life from Model Lake : 6.072E+017  hours   (2.53E+016 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       5.69e-006       2.23         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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