ChemSpider 2D Image | 3,6-Diiodo-9H-carbazole | C12H7I2N

3,6-Diiodo-9H-carbazole

  • Molecular FormulaC12H7I2N
  • Average mass419.000 Da
  • Monoisotopic mass418.866760 Da
  • ChemSpider ID2370235

More details:

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

3,6-Diiod-9H-carbazol [German] [ACD/IUPAC Name]
3,6-Diiodo-9H-carbazole [ACD/IUPAC Name]
3,6-Diiodo-9H-carbazole [French] [ACD/IUPAC Name]
57103-02-3 [RN]
9H-Carbazole, 3,6-diiodo- [ACD/Index Name]
"3,6-DIIODO-9H-CARBAZOLE"|"3,6-DIIODO-9H-CARBAZOLE"
[57103-02-3] [RN]
3,6-diiodocarbazole
3,6-Diiodo-carbazole
3,6-Diiodocarbazole (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00719006 [DBID]
CCRIS 4693 [DBID]
EU-0069260 [DBID]
ZINC06142399 [DBID]

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

    Density: 2.3±0.1 g/cm3
    Boiling Point: 498.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 255.2±23.2 °C
    Index of Refraction: 1.875
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7821.92
    ACD/KOC (pH 5.5): 21302.20
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7821.92
    ACD/KOC (pH 7.4): 21302.20
    Polar Surface Area: 16 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 72.6±3.0 dyne/cm
    Molar Volume: 180.1±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    Subcooled liquid VP: 9.7E-007 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):  0.0032
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-009  atm-m3/mole
   Group Method:   5.11E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.582E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -6.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9692
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1833  (months      )
   Biowin4 (Primary Survey Model) :   2.9891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.2531
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.000129 Pa (9.7E-007 mm Hg)
  Log Koa (Koawin est  ): 12.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7116 E-12 cm3/molecule-sec
      Half-Life =     1.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (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 = 3.585 (BCF = 3848)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.346E+004  hours   (977.3 days)
    Half-Life from Model Lake :  2.56E+005  hours   (1.067E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.12            29.5         1000       
   Water     4.23            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

    Click to predict properties on the Chemicalize site


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