ChemSpider 2D Image | pyruvamide | C3H5NO2

pyruvamide

  • Molecular FormulaC3H5NO2
  • Average mass87.077 Da
  • Monoisotopic mass87.032028 Da
  • ChemSpider ID71420

More details:






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

2-Oxopropanamid [German] [ACD/IUPAC Name]
2-Oxopropanamide [ACD/IUPAC Name]
2-Oxopropanamide [French] [ACD/IUPAC Name]
631-66-3 [RN]
Propanamide, 2-oxo- [ACD/Index Name]
pyruvamide
390-28-3 [RN]
63992-19-8 [RN]
MFCD02666017
PROPANAMIDE,2-OXO-
More...

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

P4O9E1R444 [DBID]
NSC 349134 [DBID]
NSC349134 [DBID]
UNII:P4O9E1R444 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 175.8±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 60.1±22.6 °C
Index of Refraction: 1.428
Molar Refractivity: 19.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.59
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.59
Polar Surface Area: 60 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 76.0±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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0322  (Modified Grain method)
    Subcooled liquid VP: 0.0566 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):  1e+006
       log Kow used: -2.49 (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 :   4.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.689E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -8.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9162
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9275  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.7145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1886
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.55 Pa (0.0566 mm Hg)
  Log Koa (Koawin est  ): 6.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-007 
       Octanol/air (Koa) model:  4.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-005 
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  3.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1020 E-12 cm3/molecule-sec
      Half-Life =     5.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+007  hours   (5.116E+005 days)
    Half-Life from Model Lake : 1.339E+008  hours   (5.581E+006 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       0.00105         122          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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