ChemSpider 2D Image | (2S,3R,4S,5R,6R)-2-Ethoxy-6-(hydroxymethyl)-2-methoxy-3-(3-methyl-3H-diaziren-3-yl)tetrahydro-2H-pyran-3,4,5-triol | C11H20N2O7

(2S,3R,4S,5R,6R)-2-Ethoxy-6-(hydroxymethyl)-2-methoxy-3-(3-methyl-3H-diaziren-3-yl)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC11H20N2O7
  • Average mass292.286 Da
  • Monoisotopic mass292.127045 Da
  • ChemSpider ID2340205

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3R,4S,5R,6R)-2-Ethoxy-6-(hydroxymethyl)-2-methoxy-3-(3-methyl-3H-diaziren-3-yl)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4S,5R,6R)-2-Ethoxy-6-(hydroxymethyl)-2-methoxy-3-(3-methyl-3H-diaziren-3-yl)tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4S,5R,6R)-2-Éthoxy-6-(hydroxyméthyl)-2-méthoxy-3-(3-méthyl-3H-diazirén-3-yl)tétrahydro-2H-pyrane-3,4,5-triol [French] [ACD/IUPAC Name]
117405-74-0 [RN]
3-Ambgp
3-Azi-1-methoxybutylgalactopyranoside
3-Azi-1-methoxybutyl-β-D-galactopyranoside
b-D-Galactopyranoside,1-methoxy-2-(3-methyl-3H-diazirin-3-yl)ethyl, (R)- (9CI)
β-D-Galactopyranoside, 1-methoxy-2-(3-methyl-3H-diazirin-3-yl)ethyl, (R)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 440.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 220.3±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 62.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.71
ACD/KOC (pH 5.5): 528.41
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.69
ACD/KOC (pH 7.4): 528.21
Polar Surface Area: 133 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 184.3±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-011  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1333
       log Kow used: 0.68 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -14.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7511
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0704  (months      )
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6085
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6639 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.049E+012  hours   (2.937E+011 days)
    Half-Life from Model Lake :  7.69E+013  hours   (3.204E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.07e-006       3.58         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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