ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)cyclohexanecarboxamide | C19H29NO

N-(2,6-Diisopropylphenyl)cyclohexanecarboxamide

  • Molecular FormulaC19H29NO
  • Average mass287.440 Da
  • Monoisotopic mass287.224915 Da
  • ChemSpider ID637270

More details:

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

Cyclohexanecarboxamide, N-[2,6-bis(1-methylethyl)phenyl]- [ACD/Index Name]
N-(2,6-Diisopropylphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
307544-50-9 [RN]
AC1LE3DQ
AGN-PC-0JVKI2
AKOS002271271
MCULE-1350961193
MolPort-002-046-314
More...

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

AP-906/40928147 [DBID]
ZINC00098771 [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: 423.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 261.3±10.6 °C
    Index of Refraction: 1.542
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3730.97
    ACD/KOC (pH 5.5): 12539.66
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3731.53
    ACD/KOC (pH 7.4): 12541.53
    Polar Surface Area: 29 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 285.2±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  0.5722
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.328E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -5.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9302
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1015
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0597
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9308 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.259E+004
      Log Koc:  4.354 

 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 = 3.271 (BCF = 1867)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.341E+004  hours   (975.6 days)
    Half-Life from Model Lake : 2.556E+005  hours   (1.065E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.114           6.77         1000       
   Water     9.08            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  29.3            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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