ChemSpider 2D Image | N-Isobutylcyclopropanecarboxamide | C8H15NO

N-Isobutylcyclopropanecarboxamide

  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID460714

More details:

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

Cyclopropanecarboxamide, N-(2-methylpropyl)- [ACD/Index Name]
N-Isobutylcyclopropancarboxamid [German] [ACD/IUPAC Name]
N-Isobutylcyclopropanecarboxamide [ACD/IUPAC Name]
N-Isobutylcyclopropanecarboxamide [French] [ACD/IUPAC Name]
122348-69-0 [RN]
Cyclopropanecarboxamide, N-(2-methylpropyl)- (9CI)
Cyclopropanecarboxamide, N-2-methylpropyl
Cyclopropanecarboxamide, N-isobutyl
CYCLOPROPANECARBOXAMIDE,N-(2-METHYLPROPYL)-
N-(2-methylpropyl)cyclopropanecarboxamide

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1155 (estimated with error: 83) NIST Spectra mainlib_278654
      1249 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 122348690; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Krawczyk, W.; Piotrowski, G.T., Relationships Between Structure and Retention Index for N-Substituted Amides of Aliphatic Acids on a Non-Polar Column, J. Chromatogr., 463, 1989, 297-304.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 274.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 155.7±3.1 °C
Index of Refraction: 1.477
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 109.48
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 109.48
Polar Surface Area: 29 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 143.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00262  (Modified Grain method)
    Subcooled liquid VP: 0.00735 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):  4334
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8905
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8329  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.5117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2314
 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):  0.98 Pa (0.00735 mm Hg)
  Log Koa (Koawin est  ): 7.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  4.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1542 E-12 cm3/molecule-sec
      Half-Life =     0.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.6
      Log Koc:  2.186 

 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 = 0.455 (BCF = 2.851)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+004  hours   (650 days)
    Half-Life from Model Lake : 1.703E+005  hours   (7095 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.63            19.5         1000       
   Water     32              360          1000       
   Soil      67.3            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 535 hr

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