ChemSpider 2D Image | (Z)-Pugnac | C15H19N3O7

(Z)-Pugnac

  • Molecular FormulaC15H19N3O7
  • Average mass353.327 Da
  • Monoisotopic mass353.122314 Da
  • ChemSpider ID7851252

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(Z)-Pugnac
132489-69-1 [RN]
MFCD00145022
N-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamid [German] [ACD/IUPAC Name]
N-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamide [ACD/IUPAC Name]
N-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxyméthyl)-2-{[(phénylcarbamoyl)oxy]imino}tétrahydro-2H-pyran-3-yl]acétamide [French] [ACD/IUPAC Name]
O-(2-Acetamido-2-deoxy-D-glucopyranosylidenamino) N-phenylcarbamate
O-(2-Acetamido-2-deoxy-D-glucopyranosylidene)amino N-phenyl carbamate
Pugnac [Wiki]
(1Z)-2-(Acetylamino)-2-deoxy-N-(((phenylamino)carbonyl)oxy)-D-gluconimidic acid δ-lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: -0.74
    ACD/LogD (pH 5.5): -0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.30
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.29
    Polar Surface Area: 150 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 229.7±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 3.41E-014 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):  1.933e+004
       log Kow used: -2.14 (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 :   1.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.838E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -19.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3938
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4117
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5118
 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):  4.55E-012 Pa (3.41E-014 mm Hg)
  Log Koa (Koawin est  ): 16.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+005 
       Octanol/air (Koa) model:  2.33E+004 
   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 = 125.3916 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 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]:
  Total Kb for pH > 8 at 25 deg C :  9.292E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.334  days   
  Kb Half-Life at pH 7:       2.364  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.885E+017  hours   (2.452E+016 days)
    Half-Life from Model Lake :  6.42E+018  hours   (2.675E+017 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       1.95e-006       2.05         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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