ChemSpider 2D Image | N-(9-Ethyl-9H-carbazol-3-yl)-1-adamantanecarboxamide | C25H28N2O

N-(9-Ethyl-9H-carbazol-3-yl)-1-adamantanecarboxamide

  • Molecular FormulaC25H28N2O
  • Average mass372.503 Da
  • Monoisotopic mass372.220154 Da
  • ChemSpider ID3062349

More details:

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

N-(9-Ethyl-9H-carbazol-3-yl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(9-Ethyl-9H-carbazol-3-yl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(9-Éthyl-9H-carbazol-3-yl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(9-Ethyl-9H-carbazol-3-yl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(9-ethyl-9H-carbazol-3-yl)- [ACD/Index Name]
332037-22-6 [RN]
Adamantane-1-carboxylic acid (9-ethyl-9H-carbazol-3-yl)-amide
N-(9-ethyl-9H-carbazol-3-yl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-(9-ethylcarbazol-3-yl)adamantane-1-carboxamide

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

ZINC04123406 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.8±25.1 °C
    Index of Refraction: 1.717
    Molar Refractivity: 110.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17451.29
    ACD/KOC (pH 5.5): 37833.59
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 17452.61
    ACD/KOC (pH 7.4): 37836.45
    Polar Surface Area: 34 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 281.0±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.0009804
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3912
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8548  (months      )
   Biowin4 (Primary Survey Model) :   3.0743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4642
 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):  2.45E-007 Pa (1.84E-009 mm Hg)
  Log Koa (Koawin est  ): 15.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.8321 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.473E+006
      Log Koc:  6.168 

 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 = 4.308 (BCF = 2.03e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.04E+007  hours   (3.767E+006 days)
    Half-Life from Model Lake : 9.862E+008  hours   (4.109E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.00827         1.3          1000       
   Water     1.81            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  60.6            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

    Click to predict properties on the Chemicalize site


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