ChemSpider 2D Image | 2-Deoxy-2-{[ethyl(nitroso)carbamoyl]amino}-D-glucose | C9H17N3O7

2-Deoxy-2-{[ethyl(nitroso)carbamoyl]amino}-D-glucose

  • Molecular FormulaC9H17N3O7
  • Average mass279.247 Da
  • Monoisotopic mass279.106659 Da
  • ChemSpider ID165915

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Deoxy-2-{[ethyl(nitroso)carbamoyl]amino}-D-glucose [ACD/IUPAC Name]
2-Desoxy-2-{[ethyl(nitroso)carbamoyl]amino}-D-glucose [German] [ACD/IUPAC Name]
2-Désoxy-2-{[éthyl(nitroso)carbamoyl]amino}-D-glucose [French] [ACD/IUPAC Name]
D-Glucose, 2-deoxy-2-[[(ethylnitrosoamino)carbonyl]amino]- [ACD/Index Name]
1-Ethyl-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea
41135-12-0 [RN]
DENU
Deoxy-2-(((ethylnitrosoamino)carbonyl)amino)-D-glucopyranose
D-Glucose, 2-deoxy-2-(((ethylnitrosoamino)carbonyl)amino)-
U 30,964
More...

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

NSC-174793 [DBID]
U 30964 [DBID]
U-30964 [DBID]

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: 1.588
Molar Refractivity: 59.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.18
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.07
Polar Surface Area: 160 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 177.9±7.0 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) =  -3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-013  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  3.889e+005
       log Kow used: -3.15 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.15  (KowWin est)
  Log Kaw used:  -17.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5342
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2443  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8339
   Biowin6 (MITI Non-Linear Model):   0.8460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7987
 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):  1.02E-008 Pa (7.63E-011 mm Hg)
  Log Koa (Koawin est  ): 14.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  295 
       Octanol/air (Koa) model:  144 
   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 =  90.7919 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 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: -3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.317E+016  hours   (1.382E+015 days)
    Half-Life from Model Lake : 3.618E+017  hours   (1.508E+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       1.09e-008       2.83         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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