ChemSpider 2D Image | (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[methyl(nitroso)amino]tetrahydro-2H-pyran-3,4,5-triol | C7H14N2O6

(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[methyl(nitroso)amino]tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC7H14N2O6
  • Average mass222.196 Da
  • Monoisotopic mass222.085190 Da
  • ChemSpider ID171459
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[methyl(nitroso)amino]tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[methyl(nitroso)amino]tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2R,3S,4S,5R,6R)-2-(Hydroxyméthyl)-6-[méthyl(nitroso)amino]tétrahydro-2H-pyrane-3,4,5-triol [French] [ACD/IUPAC Name]
31364-55-3 [RN]
N-Methyl-N-nitroso-??-d-glucosylamin
N-METHYL-N-NITROSO-SS-D-GLUCOSAMINE
N-Methyl-N-nitroso-β-D-glucosamine
N-Methyl-N-nitroso-β-D-glucosylamin [German]
N-Methyl-N-nitroso-β-D-glucosylamine
β-D-Glucopyranosylamine, N-methyl-N-nitroso-
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 525.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 271.4±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 44.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.44
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.44
Polar Surface Area: 123 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 73.2±7.0 dyne/cm
Molar Volume: 124.4±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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-011  (Modified Grain method)
    Subcooled liquid VP: 1.61E-009 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):  3.855e+005
       log Kow used: -1.24 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.156E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4048
   Biowin2 (Non-Linear Model)     :   0.0860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9542  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6046
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 12.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9362 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.897E+012  hours   (2.457E+011 days)
    Half-Life from Model Lake : 6.433E+013  hours   (2.68E+012 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       2.25e-006       1.35         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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