ChemSpider 2D Image | 9-Diazo-2,7-diiodo-9H-fluorene | C13H6I2N2

9-Diazo-2,7-diiodo-9H-fluorene

  • Molecular FormulaC13H6I2N2
  • Average mass444.009 Da
  • Monoisotopic mass443.862030 Da
  • ChemSpider ID111442

More details:

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

9-Diazo-2,7-diiod-9H-fluoren [German] [ACD/IUPAC Name]
9-Diazo-2,7-diiodo-9H-fluorene [ACD/IUPAC Name]
9-Diazo-2,7-diiodo-9H-fluorène [French] [ACD/IUPAC Name]
9H-Fluorene, 9-diazo-2,7-diiodo- [ACD/Index Name]
2,7-diiodo-9-diazofluorene
94721-46-7 [RN]
DIDAF

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 905.56
ACD/KOC (pH 5.5): 4551.59
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 905.56
ACD/KOC (pH 7.4): 4551.59
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-013  (Modified Grain method)
    Subcooled liquid VP: 9.2E-011 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):  11.21
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9816
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1258  (months      )
   Biowin4 (Primary Survey Model) :   2.9515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.3398
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1742
 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):  1.23E-008 Pa (9.2E-011 mm Hg)
  Log Koa (Koawin est  ): 11.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  245 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5659 E-12 cm3/molecule-sec
      Half-Life =     3.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9063
      Log Koc:  3.957 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.27E+009  hours   (2.612E+008 days)
    Half-Life from Model Lake :  6.84E+010  hours   (2.85E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.035           72           1000       
   Water     46              1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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