ChemSpider 2D Image | N-Butyl-3-cyclohexylpropanamide | C13H25NO

N-Butyl-3-cyclohexylpropanamide

  • Molecular FormulaC13H25NO
  • Average mass211.344 Da
  • Monoisotopic mass211.193619 Da
  • ChemSpider ID1387863

More details:

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

Cyclohexanepropanamide, N-butyl- [ACD/Index Name]
N-Butyl-3-cyclohexylpropanamid [German] [ACD/IUPAC Name]
N-Butyl-3-cyclohexylpropanamide [ACD/IUPAC Name]
N-Butyl-3-cyclohexylpropanamide [French] [ACD/IUPAC Name]
438475-04-8 [RN]
AC1LWR6E
AGN-PC-0K8WC7
AKOS003284883
MCULE-6067185260
MFCD02371933
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40641589 [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: 360.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 218.0±4.2 °C
    Index of Refraction: 1.461
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 341.22
    ACD/KOC (pH 5.5): 2263.33
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 341.22
    ACD/KOC (pH 7.4): 2263.33
    Polar Surface Area: 29 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 32.8±3.0 dyne/cm
    Molar Volume: 232.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  13.86
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9655
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9762  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5686
   Biowin6 (MITI Non-Linear Model):   0.6295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5598
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 9.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.00035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9566 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3831
      Log Koc:  3.583 

 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 = 2.402 (BCF = 252.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4627  hours   (192.8 days)
    Half-Life from Model Lake :  5.06E+004  hours   (2108 days)

 Removal In Wastewater Treatment:
    Total removal:              31.46  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.619           8.87         1000       
   Water     22              360          1000       
   Soil      74.4            720          1000       
   Sediment  2.99            3.24e+003    0          
     Persistence Time: 523 hr

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