ChemSpider 2D Image | N-Cyclooctyl-N'-(9-ethyl-9H-carbazol-3-yl)ethanediamide | C24H29N3O2

N-Cyclooctyl-N'-(9-ethyl-9H-carbazol-3-yl)ethanediamide

  • Molecular FormulaC24H29N3O2
  • Average mass391.506 Da
  • Monoisotopic mass391.225983 Da
  • ChemSpider ID1296285

More details:

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

Ethanediamide, N1-cyclooctyl-N2-(9-ethyl-9H-carbazol-3-yl)- [ACD/Index Name]
N-Cyclooctyl-N'-(9-ethyl-9H-carbazol-3-yl)ethandiamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-N'-(9-ethyl-9H-carbazol-3-yl)ethanediamide [ACD/IUPAC Name]
N-Cyclooctyl-N'-(9-éthyl-9H-carbazol-3-yl)éthanediamide [French] [ACD/IUPAC Name]
433329-27-2 [RN]
N`-CYCLOOCTYL-N-(9-ETHYL-9H-CARBAZOL-3-YL)ETHANEDIAMIDE
N`-CYCLOOCTYL-N-(9-ETHYLCARBAZOL-3-YL)ETHANEDIAMIDE
N-Cyclooctyl-N'-(9-ethyl-9H-carbazol-3-yl)-oxalamide
N-cyclooctyl-N'-(9-ethylcarbazol-3-yl)oxamide

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

ZINC01832670 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 114.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6234.11
    ACD/KOC (pH 5.5): 18108.82
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6233.81
    ACD/KOC (pH 7.4): 18107.95
    Polar Surface Area: 63 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 318.6±7.0 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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-014  (Modified Grain method)
    Subcooled liquid VP: 6.38E-012 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):  0.002612
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7762
   Biowin2 (Non-Linear Model)     :   0.6477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9707  (months      )
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8968
 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):  8.51E-010 Pa (6.38E-012 mm Hg)
  Log Koa (Koawin est  ): 17.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E+003 
       Octanol/air (Koa) model:  3.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.2784 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 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 = 3.819 (BCF = 6587)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+010  hours   (4.234E+008 days)
    Half-Life from Model Lake : 1.109E+011  hours   (4.619E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.0118          1.09         1000       
   Water     3.37            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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