ChemSpider 2D Image | MFCD00092792 | C14H12ClN

MFCD00092792

  • Molecular FormulaC14H12ClN
  • Average mass229.705 Da
  • Monoisotopic mass229.065826 Da
  • ChemSpider ID2550484

More details:

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

3-Chlor-9-ethyl-9H-carbazol [German] [ACD/IUPAC Name]
3-Chloro-9-ethyl-9H-carbazole [ACD/IUPAC Name]
3-Chloro-9-éthyl-9H-carbazole [French] [ACD/IUPAC Name]
3-CHLORO-9-ETHYLCARBAZOLE
50668-20-7 [RN]
9H-Carbazole, 3-chloro-9-ethyl- [ACD/Index Name]
MFCD00092792
17099-08-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 183.9±22.9 °C
Index of Refraction: 1.625
Molar Refractivity: 67.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3982.51
ACD/KOC (pH 5.5): 13139.72
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3982.51
ACD/KOC (pH 7.4): 13139.72
Polar Surface Area: 5 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 191.7±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  0.1339
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.666E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -3.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2505
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2301  (months      )
   Biowin4 (Primary Survey Model) :   3.0630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0574
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3626
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 8.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  7.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.00603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6795 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (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 = 3.130 (BCF = 1349)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      121.8  hours   (5.074 days)
    Half-Life from Model Lake :       1456  hours   (60.65 days)

 Removal In Wastewater Treatment:
    Total removal:              76.76  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.01  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0446          1.95         1000       
   Water     8.97            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  25.6            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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