ChemSpider 2D Image | 3-ETHYLCARBAZOLE | C14H13N

3-ETHYLCARBAZOLE

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID455080

More details:

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

3-Ethyl-9H-carbazol [German] [ACD/IUPAC Name]
3-Ethyl-9H-carbazole [ACD/IUPAC Name]
3-Éthyl-9H-carbazole [French] [ACD/IUPAC Name]
3-ETHYLCARBAZOLE
5599-49-5 [RN]
9H-Carbazole, 3-ethyl- [ACD/Index Name]
MFCD00049212 [MDL number]
3-ethyl carbazole
3-ETHYL-9H-CARBAZOLE|3-ETHYL-9H-CARBAZOLE
97%

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

ZINC02509970 [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: 376.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 167.5±11.9 °C
Index of Refraction: 1.709
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1409.56
ACD/KOC (pH 5.5): 6247.60
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1409.56
ACD/KOC (pH 7.4): 6247.60
Polar Surface Area: 16 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 168.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000211 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):  0.7203
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.988E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4755
   Biowin2 (Non-Linear Model)     :   0.2509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0242
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3111
 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):  0.0281 Pa (0.000211 mm Hg)
  Log Koa (Koawin est  ): 8.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.000239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00384 
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.0187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5906
      Log Koc:  3.771 

 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 = 2.634 (BCF = 430.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1525  hours   (63.54 days)
    Half-Life from Model Lake : 1.675E+004  hours   (698.1 days)

 Removal In Wastewater Treatment:
    Total removal:              46.90  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.43  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0523          1.28         1000       
   Water     16              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.12            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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