ChemSpider 2D Image | N-Cyclohexylcyclopropanecarboxamide | C10H17NO

N-Cyclohexylcyclopropanecarboxamide

  • Molecular FormulaC10H17NO
  • Average mass167.248 Da
  • Monoisotopic mass167.131012 Da
  • ChemSpider ID460711

More details:

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

14372-09-9 [RN]
Cyclopropanecarboxamide, N-cyclohexyl- [ACD/Index Name]
N-Cyclohexylcyclopropancarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexylcyclopropanecarboxamide [ACD/IUPAC Name]
N-Cyclohexylcyclopropanecarboxamide [French] [ACD/IUPAC Name]
Cyclopropanecarboxamide, N-cyclohexyl
cyclopropanecarboxylic acid cyclohexylamide
MFCD01339669
N-cyclohexylcyclopropylcarboxamide

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

ZINC00586810 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 337.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 198.2±3.7 °C
    Index of Refraction: 1.502
    Molar Refractivity: 48.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.70
    ACD/KOC (pH 5.5): 261.11
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.70
    ACD/KOC (pH 7.4): 261.11
    Polar Surface Area: 29 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 37.0±5.0 dyne/cm
    Molar Volume: 162.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.000674 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):  599.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9835.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.952E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -5.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7754  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8119  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5042
   Biowin6 (MITI Non-Linear Model):   0.4950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4930
 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):  0.0899 Pa (0.000674 mm Hg)
  Log Koa (Koawin est  ): 8.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  4.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.00323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8221 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.7
      Log Koc:  2.106 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.182E+004  hours   (909.2 days)
    Half-Life from Model Lake : 2.382E+005  hours   (9924 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.38            10.3         1000       
   Water     22.8            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 588 hr

    Click to predict properties on the Chemicalize site


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