ChemSpider 2D Image | N-[4-(4-Pentylcyclohexyl)phenyl]-1-indolinecarboxamide | C26H34N2O

N-[4-(4-Pentylcyclohexyl)phenyl]-1-indolinecarboxamide

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID2690629

More details:

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

1H-Indole-1-carboxamide, 2,3-dihydro-N-[4-(4-pentylcyclohexyl)phenyl]- [ACD/Index Name]
N-[4-(4-Pentylcyclohexyl)phenyl]-1-indolincarboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Pentylcyclohexyl)phenyl]-1-indolinecarboxamide [ACD/IUPAC Name]
N-[4-(4-Pentylcyclohexyl)phényl]-1-indolinecarboxamide [French] [ACD/IUPAC Name]
866131-89-7 [RN]
MFCD03617737 [MDL number]
N-[4-(4-pentylcyclohexyl)phenyl]-2,3-dihydro-1H-indole-1-carboxamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 567.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±28.2 °C
    Index of Refraction: 1.590
    Molar Refractivity: 120.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.71
    ACD/LogD (pH 5.5): 7.45
    ACD/BCF (pH 5.5): 271834.00
    ACD/KOC (pH 5.5): 270049.69
    ACD/LogD (pH 7.4): 7.45
    ACD/BCF (pH 7.4): 271425.69
    ACD/KOC (pH 7.4): 269644.09
    Polar Surface Area: 32 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 356.5±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) =  8.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-009 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):  0.0002218
       log Kow used: 8.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0993e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.538E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.43  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.6131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1404
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9845
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9629 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.357E+006
      Log Koc:  6.372 

 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 = 2.852 (BCF = 711.4)
       log Kow used: 8.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.263E+005  hours   (5263 days)
    Half-Life from Model Lake : 1.378E+006  hours   (5.743E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0374          2.92         1000       
   Water     1.87            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


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