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Search term: MF = 'C_{19}H_{23}NO_{8}'
ChemSpider 2D Image | 2,3,4-Tri-O-acetyl-N-(4-acetylphenyl)pentopyranosylamine | C19H23NO8

2,3,4-Tri-O-acetyl-N-(4-acetylphenyl)pentopyranosylamine

  • Molecular FormulaC19H23NO8
  • Average mass393.388 Da
  • Monoisotopic mass393.142365 Da
  • ChemSpider ID331119

More details:

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

2,3,4-Tri-O-acetyl-N-(4-acetylphenyl)pentopyranosylamin [German] [ACD/IUPAC Name]
2,3,4-Tri-O-acetyl-N-(4-acetylphenyl)pentopyranosylamine [ACD/IUPAC Name]
2,3,4-Tri-O-acétyl-N-(4-acétylphényl)pentopyranosylamine [French] [ACD/IUPAC Name]
Pentopyranosylamine, N-(4-acetylphenyl)-, 2,3,4-triacetate [ACD/Index Name]

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

NCI60_017166 [DBID]
NSC649173 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.6±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.06
ACD/KOC (pH 5.5): 206.82
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.06
ACD/KOC (pH 7.4): 206.82
Polar Surface Area: 117 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 305.8±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  124.5
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.280E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -15.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5085
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6385
   Biowin6 (MITI Non-Linear Model):   0.1524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2375
 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):  5.44E-005 Pa (4.08E-007 mm Hg)
  Log Koa (Koawin est  ): 17.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0551 
       Octanol/air (Koa) model:  9.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.5801 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.25
      Log Koc:  1.594 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.249 (BCF = 0.5635)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.722E+014  hours   (1.551E+013 days)
    Half-Life from Model Lake :  4.06E+015  hours   (1.692E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.2e-010        1.31         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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