ChemSpider 2D Image | N-Cyclohexyl-1-indolinecarboxamide | C15H20N2O

N-Cyclohexyl-1-indolinecarboxamide

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID616590

More details:






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

1H-Indole-1-carboxamide, N-cyclohexyl-2,3-dihydro- [ACD/Index Name]
MFCD02239094 [MDL number]
N-Cyclohexyl-1-indolincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-1-indolinecarboxamide [ACD/IUPAC Name]
N-Cyclohexyl-1-indolinecarboxamide [French] [ACD/IUPAC Name]
N-cyclohexyl-2,3-dihydroindole-1-carboxamide
N-Cyclohexylindoline-1-carboxamide
2,3-Dihydro-indole-1-carboxylic acid cyclohexylamide
329738-53-6 [RN]
61589-27-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2895/0121940 [DBID]
AN-329/40588666 [DBID]
BAS 02588737 [DBID]
MLS000062009 [DBID]
SMR000070871 [DBID]
ZINC00094210 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.5±24.0 °C
    Index of Refraction: 1.595
    Molar Refractivity: 72.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.84
    ACD/KOC (pH 5.5): 1442.43
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 181.84
    ACD/KOC (pH 7.4): 1442.41
    Polar Surface Area: 32 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 49.4±5.0 dyne/cm
    Molar Volume: 211.7±5.0 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) =  3.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  144.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.52E-007  (Modified Grain method)
        Subcooled liquid VP: 1.07E-005 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):  17.46
           log Kow used: 3.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  73.359 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 :   8.01E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.201E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.70  (KowWin est)
      Log Kaw used:  -6.485  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.185
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6859
       Biowin2 (Non-Linear Model)     :   0.5290
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5844  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0932
       Biowin6 (MITI Non-Linear Model):   0.0530
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3481
     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):  0.00143 Pa (1.07E-005 mm Hg)
      Log Koa (Koawin est  ): 10.185
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0021 
           Octanol/air (Koa) model:  0.00376 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0706 
           Mackay model           :  0.144 
           Octanol/air (Koa) model:  0.231 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.9758 E-12 cm3/molecule-sec
          Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.293 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  478.9
          Log Koc:  2.680 
    
     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 = 2.152 (BCF = 141.9)
           log Kow used: 3.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.143E+005  hours   (4761 days)
        Half-Life from Model Lake : 1.247E+006  hours   (5.194E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.44  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.21  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       0.0509          6.59         1000       
       Water     12.5            900          1000       
       Soil      86              1.8e+003     1000       
       Sediment  1.46            8.1e+003     0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

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