ChemSpider 2D Image | N-Methyl-2-propynamide | C4H5NO

N-Methyl-2-propynamide

  • Molecular FormulaC4H5NO
  • Average mass83.089 Da
  • Monoisotopic mass83.037117 Da
  • ChemSpider ID10300448

More details:

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

2682-32-8 [RN]
2-Propynamide, N-methyl- [ACD/Index Name]
N-Methyl-2-propinamid [German] [ACD/IUPAC Name]
N-Methyl-2-propynamide [ACD/IUPAC Name]
N-Méthyl-2-propynamide [French] [ACD/IUPAC Name]
N-Methylprop-2-ynamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3352948/
MFCD18459265
N-methylpropiolamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.436
    Molar Refractivity: 22.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.74
    ACD/LogD (pH 7.4): -0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.74
    Polar Surface Area: 29 Å2
    Polarizability: 8.7±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 84.3±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0959  (Modified Grain method)
    Subcooled liquid VP: 0.134 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):  8.806e+005
       log Kow used: -0.98 (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 :   6.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -6.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9181
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5920
   Biowin6 (MITI Non-Linear Model):   0.7373
 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):  17.9 Pa (0.134 mm Hg)
  Log Koa (Koawin est  ): 5.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  9.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-006 
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  7.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5076 E-12 cm3/molecule-sec
      Half-Life =     1.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.18
      Log Koc:  1.181 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.837E+004  hours   (3265 days)
    Half-Life from Model Lake :  8.55E+005  hours   (3.563E+004 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       0.153           30.1         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 561 hr

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