ChemSpider 2D Image | 3,5-Dimethyl-1-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-1H-pyrazole | C19H26N2O9

3,5-Dimethyl-1-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-1H-pyrazole

  • Molecular FormulaC19H26N2O9
  • Average mass426.418 Da
  • Monoisotopic mass426.163818 Da
  • ChemSpider ID10389653

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1H-Pyrazole, 3,5-dimethyl-1-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)- [ACD/Index Name]
3,5-Dimethyl-1-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-1-(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)-1H-pyrazole [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.1±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 101.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.20
ACD/KOC (pH 5.5): 416.99
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.40
ACD/KOC (pH 7.4): 419.60
Polar Surface Area: 132 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 313.1±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.38E-007 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):  38.61
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9696.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.286E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -15.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0032
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6593  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0244
   Biowin6 (MITI Non-Linear Model):   0.6195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3322
 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):  3.17E-005 Pa (2.38E-007 mm Hg)
  Log Koa (Koawin est  ): 17.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0945 
       Octanol/air (Koa) model:  1.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.8264 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1638
      Log Koc:  3.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.477E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.920  days   
  Kb Half-Life at pH 7:     179.198  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.864 (BCF = 7.313)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+014  hours   (8.099E+012 days)
    Half-Life from Model Lake :  2.12E+015  hours   (8.835E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       3.24e-010       1.03         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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