ChemSpider 2D Image | Cyclopropanecarboxamide | C4H7NO

Cyclopropanecarboxamide

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID72599

More details:






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

(Carbamoyl)cyclopropane
228-332-3 [EINECS]
6228-73-5 [RN]
Cyclopropancarboxamid [German] [ACD/IUPAC Name]
Cyclopropanecarboxamide [ACD/Index Name] [ACD/IUPAC Name]
Cyclopropanecarboxamide [French] [ACD/Index Name] [ACD/IUPAC Name]
L3TJ AVZ [WLN]
MFCD00013729 [MDL number]
[6228-73-5]
More...

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

AI3-62011 [DBID]
CCRIS 4693 [DBID]
NSC 402033 [DBID]
NSC402033 [DBID]
ZINC01594556 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 248.5±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: 104.1±18.2 °C
Index of Refraction: 1.524
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.50
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.50
Polar Surface Area: 43 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 71.7±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0862  (Modified Grain method)
    Subcooled liquid VP: 0.118 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):  2.623e+005
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.152e+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 :   8.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -6.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9172
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6375
   Biowin6 (MITI Non-Linear Model):   0.7855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0676
 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):  15.7 Pa (0.118 mm Hg)
  Log Koa (Koawin est  ): 6.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  2.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-006 
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  2.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2232 E-12 cm3/molecule-sec
      Half-Life =     4.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.12
      Log Koc:  1.304 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.216E+004  hours   (2590 days)
    Half-Life from Model Lake : 6.782E+005  hours   (2.826E+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       0.199           115          1000       
   Water     39              360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 569 hr




                    

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