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
    
    
    
    
                        

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