ChemSpider 2D Image | N-Cyclopropylacetamide | C5H9NO

N-Cyclopropylacetamide

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID3578882

More details:

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

Acetamide, N-cyclopropyl- [ACD/Index Name]
N-Cyclopropylacetamid [German] [ACD/IUPAC Name]
N-Cyclopropylacetamide [ACD/IUPAC Name]
N-Cyclopropylacétamide [French] [ACD/IUPAC Name]
29512-07-0 [RN]
MFCD01357600

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 133.3±3.1 °C
Index of Refraction: 1.462
Molar Refractivity: 26.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.98
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.98
Polar Surface Area: 29 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 31.6±5.0 dyne/cm
Molar Volume: 97.9±5.0 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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0422  (Modified Grain method)
    Subcooled liquid VP: 0.0617 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):  9.661e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.237e+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 :   1.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.697E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9105
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5962
   Biowin6 (MITI Non-Linear Model):   0.7135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0119
 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):  8.23 Pa (0.0617 mm Hg)
  Log Koa (Koawin est  ): 6.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-007 
       Octanol/air (Koa) model:  3.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.92E-005 
       Octanol/air (Koa) model:  3.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8992 E-12 cm3/molecule-sec
      Half-Life =     1.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.476
      Log Koc:  0.738 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+004  hours   (1272 days)
    Half-Life from Model Lake :  3.33E+005  hours   (1.388E+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       0.405           43.5         1000       
   Water     39.2            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 546 hr

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