ChemSpider 2D Image | 3,6-DICHLOROCARBAZOLE | C12H7Cl2N

3,6-DICHLOROCARBAZOLE

  • Molecular FormulaC12H7Cl2N
  • Average mass236.097 Da
  • Monoisotopic mass234.995560 Da
  • ChemSpider ID206417

More details:






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

3,6-Dichlor-9H-carbazol [German] [ACD/IUPAC Name]
3,6-Dichloro-9H-carbazole [ACD/IUPAC Name]
3,6-Dichloro-9H-carbazole [French] [ACD/IUPAC Name]
3,6-DICHLOROCARBAZOLE
9H-Carbazole, 3,6-dichloro- [ACD/Index Name]
Carbazole, 3,6-dichloro-
MFCD00218271 [MDL number]
"3,6-DICHLORO-9H-CARBAZOLE"
"3,6-DICHLORO-9H-CARBAZOLE"|"3,6-DICHLORO-9H-CARBAZOLE"
[5599-71-3]
More...

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

Maybridge1_002023 [DBID]
NSC39031 [DBID]
ZINC00134267 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 420.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 240.3±8.8 °C
Index of Refraction: 1.766
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4763.29
ACD/KOC (pH 5.5): 14936.15
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4763.29
ACD/KOC (pH 7.4): 14936.15
Polar Surface Area: 16 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 159.9±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.3023
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-008  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -5.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2703
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0714
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5410
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  0.00419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2156 E-12 cm3/molecule-sec
      Half-Life =     1.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.962E+004
      Log Koc:  4.472 

 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 = 2.780 (BCF = 602.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2433  hours   (101.4 days)
    Half-Life from Model Lake : 2.667E+004  hours   (1111 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.609           31.2         1000       
   Water     13.7            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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