ChemSpider 2D Image | 4-aminocarbazole | C12H10N2

4-aminocarbazole

  • Molecular FormulaC12H10N2
  • Average mass182.221 Da
  • Monoisotopic mass182.084396 Da
  • ChemSpider ID129188

More details:

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

Carbazol-4-amine
18992-64-8 [RN]
4-aminocarbazole
9H-Carbazol-4-amin [German] [ACD/IUPAC Name]
9H-Carbazol-4-amine [ACD/Index Name] [ACD/IUPAC Name]
9H-Carbazol-4-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD18450160

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

CCRIS 4693 [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: 440.8±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 250.6±8.4 °C
    Index of Refraction: 1.828
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 64.05
    ACD/KOC (pH 5.5): 631.15
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.40
    ACD/KOC (pH 7.4): 831.73
    Polar Surface Area: 42 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 138.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-006  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  39.12
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.85 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.021E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1933
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0878
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  0.00973 Pa (7.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3120
      Log Koc:  3.494 

 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 = 1.128 (BCF = 13.43)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.127E+006  hours   (2.553E+005 days)
    Half-Life from Model Lake : 6.684E+007  hours   (2.785E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0011          1.28         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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