ChemSpider 2D Image | 3-chlorocarbazole | C12H8ClN

3-chlorocarbazole

  • Molecular FormulaC12H8ClN
  • Average mass201.652 Da
  • Monoisotopic mass201.034531 Da
  • ChemSpider ID453846

More details:






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

2732-25-4 [RN]
3-Chlor-9H-carbazol [German] [ACD/IUPAC Name]
3-Chloro-9H-carbazole [ACD/IUPAC Name]
3-Chloro-9H-carbazole [French] [ACD/IUPAC Name]
3-chlorocarbazole
9H-Carbazole, 3-chloro- [ACD/Index Name]
3-CHLORO-9H-CARBAZOLE|3-CHLORO-9H-CARBAZOLE
9H-CARBAZOLE,3-CHLORO-
InChI=1/C12H8ClN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14
ST5283310

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

W7F0832476 [DBID]
BAS 07332576 [DBID]
EU-0000141 [DBID]
UNII:W7F0832476 [DBID]
UNII-W7F0832476 [DBID]
ZINC02023096 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 388.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 221.0±6.0 °C
Index of Refraction: 1.767
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1550.47
ACD/KOC (pH 5.5): 6688.54
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1550.47
ACD/KOC (pH 7.4): 6688.54
Polar Surface Area: 16 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 147.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-006  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  1.633
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-008  atm-m3/mole
   Group Method:   4.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -5.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4691
   Biowin2 (Non-Linear Model)     :   0.1335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  0.0108 Pa (8.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00991 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1384 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 2.284 (BCF = 192.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1913  hours   (79.7 days)
    Half-Life from Model Lake : 2.099E+004  hours   (874.4 days)

 Removal In Wastewater Treatment:
    Total removal:              24.92  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.317           9.12         1000       
   Water     16.7            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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