ChemSpider 2D Image | 3-Methoxyphenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside | C15H21NO7

3-Methoxyphenyl 2-acetamido-2-deoxy-β-D-glucopyranoside

  • Molecular FormulaC15H21NO7
  • Average mass327.330 Da
  • Monoisotopic mass327.131805 Da
  • ChemSpider ID10049029

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Acétamido-2-désoxy-β-D-glucopyranoside de 3-méthoxyphényle [French] [ACD/IUPAC Name]
3-Methoxyphenyl 2-acetamido-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
3-Methoxyphenyl-2-acetamido-2-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 3-methoxyphenyl 2-(acetylamino)-2-deoxy- [ACD/Index Name]
956238-21-4 [RN]
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methoxyphenoxy)oxan-3-yl]acetamide

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

ZINC04043576 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 630.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 334.8±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 79.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.84
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.84
    Polar Surface Area: 117 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 237.0±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-015  (Modified Grain method)
    Subcooled liquid VP: 8.73E-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):  9807
       log Kow used: -0.07 (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 :   6.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -19.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1945
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7766  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8856
   Biowin6 (MITI Non-Linear Model):   0.4536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4477
 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):  1.16E-010 Pa (8.73E-013 mm Hg)
  Log Koa (Koawin est  ): 19.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+004 
       Octanol/air (Koa) model:  8.24E+006 
   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 = 270.0884 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.513 Min
   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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+018  hours   (7.119E+016 days)
    Half-Life from Model Lake : 1.864E+019  hours   (7.766E+017 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       2.27e-008       0.95         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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