ChemSpider 2D Image | 3-Cyclohexyl-N-(2,6-diisopropylphenyl)propanamide | C21H33NO

3-Cyclohexyl-N-(2,6-diisopropylphenyl)propanamide

  • Molecular FormulaC21H33NO
  • Average mass315.493 Da
  • Monoisotopic mass315.256226 Da
  • ChemSpider ID10014216

More details:

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

3-Cyclohexyl-N-(2,6-diisopropylphenyl)propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-(2,6-diisopropylphenyl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(2,6-diisopropylphényl)propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-[2,6-bis(1-methylethyl)phenyl]- [ACD/Index Name]
3-cyclohexyl-N-[2,6-di(propan-2-yl)phenyl]propanamide
903089-48-5 [RN]
AGN-PC-00H8BW
MCULE-7459918808
MolPort-002-828-969
ZINC08382859

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

AN-652/43265442 [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: 450.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 279.3±10.6 °C
    Index of Refraction: 1.529
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.88
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 59514.65
    ACD/KOC (pH 5.5): 91041.12
    ACD/LogD (pH 7.4): 6.59
    ACD/BCF (pH 7.4): 59523.99
    ACD/KOC (pH 7.4): 91055.41
    Polar Surface Area: 29 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 321.6±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 5.52E-007 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):  0.05688
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -5.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.9148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1168
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0077
 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):  7.36E-005 Pa (5.52E-007 mm Hg)
  Log Koa (Koawin est  ): 11.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5469 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.528E+004
      Log Koc:  4.877 

 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 = 4.027 (BCF = 1.065e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+004  hours   (579.4 days)
    Half-Life from Model Lake : 1.518E+005  hours   (6327 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0821          6.66         1000       
   Water     3.37            900          1000       
   Soil      37.1            1.8e+003     1000       
   Sediment  59.4            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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