ChemSpider 2D Image | N-(2,5-Diacetamidophenyl)-L-arabinopyranosylamine | C15H21N3O6

N-(2,5-Diacetamidophenyl)-L-arabinopyranosylamine

  • Molecular FormulaC15H21N3O6
  • Average mass339.344 Da
  • Monoisotopic mass339.143036 Da
  • ChemSpider ID17460755

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

L-Arabinopyranosylamine, N-[2,5-bis(acetylamino)phenyl]- [ACD/Index Name]
N-(2,5-Diacetamidophenyl)-L-arabinopyranosylamin [German] [ACD/IUPAC Name]
N-(2,5-Diacetamidophenyl)-L-arabinopyranosylamine [ACD/IUPAC Name]
N-(2,5-Diacétamidophényl)-L-arabinopyranosylamine [French] [ACD/IUPAC Name]
N-[4-ACETAMIDO-2-[[(3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]AMINO]PHENYL]ACETAMIDE
N-[4-acetamido-3-[[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]amino]phenyl]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: 721.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.7±3.0 kJ/mol
    Flash Point: 390.3±32.9 °C
    Index of Refraction: 1.725
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -2.11
    ACD/LogD (pH 5.5): -1.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.72
    ACD/LogD (pH 7.4): -1.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.73
    Polar Surface Area: 140 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 74.9±3.0 dyne/cm
    Molar Volume: 219.6±3.0 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) =  -1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-018  (Modified Grain method)
    Subcooled liquid VP: 6E-016 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):  1.297e+004
       log Kow used: -1.83 (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 :   1.29E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (KowWin est)
  Log Kaw used:  -21.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.8305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3780
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8441
 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):  8E-014 Pa (6E-016 mm Hg)
  Log Koa (Koawin est  ): 19.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E+007 
       Octanol/air (Koa) model:  6.89E+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 = 315.9207 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.377 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: -1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.361E+019  hours   (3.484E+018 days)
    Half-Life from Model Lake : 9.121E+020  hours   (3.8E+019 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       5.2e-007        0.813        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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