ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2-acetamido-2-deoxyhexopyranoside | C18H22N2O8

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2-acetamido-2-deoxyhexopyranoside

  • Molecular FormulaC18H22N2O8
  • Average mass394.376 Da
  • Monoisotopic mass394.137604 Da
  • ChemSpider ID12245079

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[[2-(acetylamino)-2-deoxyhexopyranosyl]oxy]ethyl]- [ACD/Index Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2-acetamido-2-deoxyhexopyranoside [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl-2-acetamido-2-desoxyhexopyranosid [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxyhexopyranoside de 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)éthyle [French] [ACD/IUPAC Name]
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2-(acetylamino)-2-deoxyhexopyranoside
N-{2-[2-(1,3-dioxobenzo[c]azolin-2-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3-yl}acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 710.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.6±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.70
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.70
Polar Surface Area: 146 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 260.8±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) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-022  (Modified Grain method)
    Subcooled liquid VP: 1.02E-018 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):  8207
       log Kow used: -1.99 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -23.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5514
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3956
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0341
 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):  1.36E-016 Pa (1.02E-018 mm Hg)
  Log Koa (Koawin est  ): 21.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+010 
       Octanol/air (Koa) model:  1.07E+009 
   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 = 105.4187 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 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: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+022  hours   (8.425E+020 days)
    Half-Life from Model Lake : 2.206E+023  hours   (9.191E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.72e-006       2.44         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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