ChemSpider 2D Image | AEC | C14H14N2

AEC

  • Molecular FormulaC14H14N2
  • Average mass210.274 Da
  • Monoisotopic mass210.115692 Da
  • ChemSpider ID8269

More details:






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

132-32-1 [RN]
174969
205-057-7 [EINECS]
3-Amino-9-ethylcarbazole
3-Amino-N-ethyl carbazole
3-Amino-N-ethylcarbazole
9-Ethyl-9H-carbazol-3-amin [German] [ACD/IUPAC Name]
9-Ethyl-9H-carbazol-3-amine [ACD/IUPAC Name]
9-Éthyl-9H-carbazol-3-amine [French] [ACD/IUPAC Name]
9-Ethylcarbazol-3-amine
More...

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

8Q2BG27JBU [DBID]
MFCD00004964 [DBID]
A5754_SIGMA [DBID]
A6926_SIGMA [DBID]
AE-508/36396054 [DBID]
AI3-50580 [DBID]
AIDS019646 [DBID]
AIDS-019646 [DBID]
BRN 0174969 [DBID]
EU-0066617 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.4±23.7 °C
Index of Refraction: 1.647
Molar Refractivity: 65.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 151.90
ACD/KOC (pH 5.5): 1175.70
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.49
ACD/KOC (pH 7.4): 1528.56
Polar Surface Area: 31 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 179.1±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-005  (Modified Grain method)
    MP  (exp database):  98-100 deg C
    Subcooled liquid VP: 5.12E-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):  3.66
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.560E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2084
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0486
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2382
 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):  0.00683 Pa (5.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.00439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.26 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8535 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7488
      Log Koc:  3.874 

 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 = 1.928 (BCF = 84.68)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.412E+005  hours   (1.005E+004 days)
    Half-Life from Model Lake : 2.631E+006  hours   (1.096E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0178          1.23         1000       
   Water     13.9            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.813           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement