ChemSpider 2D Image | 1-Methylcyclopropanecarboxamide | C5H9NO

1-Methylcyclopropanecarboxamide

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID11482263

More details:






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

1-Methylcyclopropancarboxamid [German] [ACD/IUPAC Name]
1-Methylcyclopropanecarboxamide [ACD/IUPAC Name]
1-Méthylcyclopropanecarboxamide [French] [ACD/IUPAC Name]
Cyclopropanecarboxamide, 1-methyl- [ACD/Index Name]
(1-carbamoylcyclopropyl)methyl
[15910-91-5]
15910-91-5 [RN]
'15910-91-5
1-methyl cyclopropane-1-carbamide
1-Methylcyclopropane-1-carbamide
More...
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27976]
    • Safety:

      20/21/22 Novochemy [NC-27976]
      20/21/36/37/39 Novochemy [NC-27976]
      GHS07; GHS09 Novochemy [NC-27976]
      H304; H403 Novochemy [NC-27976]
      P305+P351+P338; P376; P270 Novochemy [NC-27976]
      R22 Novochemy [NC-27976]
      Warning Novochemy [NC-27976]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 90.0±18.2 °C
Index of Refraction: 1.501
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.12
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.12
Polar Surface Area: 43 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 90.1±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0419  (Modified Grain method)
    Subcooled liquid VP: 0.0756 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):  9.9e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5594e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.520E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6513
   Biowin6 (MITI Non-Linear Model):   0.8086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3856
 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):  10.1 Pa (0.0756 mm Hg)
  Log Koa (Koawin est  ): 6.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-007 
       Octanol/air (Koa) model:  6.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-005 
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  5.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7096 E-12 cm3/molecule-sec
      Half-Life =     3.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.73
      Log Koc:  1.488 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.069E+004  hours   (2112 days)
    Half-Life from Model Lake : 5.531E+005  hours   (2.304E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.156           94.7         1000       
   Water     46              900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 954 hr




                    

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