ChemSpider 2D Image | 3,4-Dimethylphenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside | C16H23NO6

3,4-Dimethylphenyl 2-acetamido-2-deoxy-β-D-glucopyranoside

  • Molecular FormulaC16H23NO6
  • Average mass325.357 Da
  • Monoisotopic mass325.152527 Da
  • ChemSpider ID4454455
  • 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 3,4-diméthylphényle [French] [ACD/IUPAC Name]
3,4-Dimethylphenyl 2-acetamido-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
3,4-Dimethylphenyl-2-acetamido-2-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 3,4-dimethylphenyl 2-(acetylamino)-2-deoxy- [ACD/Index Name]
3,4-dimethylphenyl 2-(acetylamino)-2-deoxy-β-D-glucopyranoside
957007-03-3 [RN]
AC1NRK8X
AKOS001747349
c16h23no6
MCULE-3632378158
More...

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

A2995/0126216 [DBID]
ZINC04043578 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.55
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.55
Polar Surface Area: 108 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 246.7±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-015  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  1373
       log Kow used: 0.94 (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 :   1.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -18.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1729
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7706
   Biowin6 (MITI Non-Linear Model):   0.2735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2989
 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):  1.21E-010 Pa (9.04E-013 mm Hg)
  Log Koa (Koawin est  ): 19.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+004 
       Octanol/air (Koa) model:  4.08E+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 = 138.3485 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.251E+016  hours   (3.438E+015 days)
    Half-Life from Model Lake : 9.001E+017  hours   (3.75E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.51e-007       1.86         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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