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Search term: MF = 'C_{14}H_{27}NO'
ChemSpider 2D Image | 3-Cyclohexyl-N-(3-pentanyl)propanamide | C14H27NO

3-Cyclohexyl-N-(3-pentanyl)propanamide

  • Molecular FormulaC14H27NO
  • Average mass225.370 Da
  • Monoisotopic mass225.209259 Da
  • ChemSpider ID1255760

More details:

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

3-Cyclohexyl-N-(3-pentanyl)propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-(3-pentanyl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(3-pentanyl)propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-(1-ethylpropyl)- [ACD/Index Name]
3-cyclohexyl-N-(1-ethylpropyl)propanamide
3-Cyclohexyl-N-(1-ethyl-propyl)-propionamide
3-cyclohexyl-N-(pentan-3-yl)propanamide
3-cyclohexyl-N-pentan-3-ylpropanamide
587843-63-8 [RN]

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

ZINC00031800 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 368.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 224.4±4.2 °C
    Index of Refraction: 1.461
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 786.83
    ACD/KOC (pH 5.5): 4115.97
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 786.83
    ACD/KOC (pH 7.4): 4115.97
    Polar Surface Area: 29 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 249.4±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-006  (Modified Grain method)
    Subcooled liquid VP: 7.98E-005 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):  5.139
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.638E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4272
   Biowin6 (MITI Non-Linear Model):   0.4050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5134
 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):  0.0106 Pa (7.98E-005 mm Hg)
  Log Koa (Koawin est  ): 9.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  0.000693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.0526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1831 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6500
      Log Koc:  3.813 

 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 = 2.724 (BCF = 529.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3604  hours   (150.2 days)
    Half-Life from Model Lake : 3.944E+004  hours   (1643 days)

 Removal In Wastewater Treatment:
    Total removal:              53.38  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.225           7.09         1000       
   Water     14.8            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  9.87            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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