ChemSpider 2D Image | 2,3-Dibromo-7-iodooxanthrene | C12H5Br2IO2

2,3-Dibromo-7-iodooxanthrene

  • Molecular FormulaC12H5Br2IO2
  • Average mass467.879 Da
  • Monoisotopic mass465.770081 Da
  • ChemSpider ID140248

More details:






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

2,3-Dibrom-7-iodoxanthren [German] [ACD/IUPAC Name]
2,3-Dibromo-7-iodooxanthrene [ACD/IUPAC Name]
2,3-Dibromo-7-iodooxanthrène [French] [ACD/IUPAC Name]
2-Iodo-7,8-dibromodibenzo-p-dioxin
7-iodo-2,3-dibromodibenzo-p-dioxin
Dibenzo(b,e)(1,4)dioxin, 2,3-dibromo-7-iodo-
Dibenzo[b,e][1,4]dioxin, 2,3-dibromo-7-iodo- [ACD/Index Name]
117333-18-3 [RN]
136-76-5 [RN]
2,3-Dibromo-7-iododibenzo[b,e][1,4]dioxine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.1 g/cm3
Boiling Point: 441.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 220.8±28.7 °C
Index of Refraction: 1.728
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43794.48
ACD/KOC (pH 5.5): 73098.88
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43794.48
ACD/KOC (pH 7.4): 73098.88
Polar Surface Area: 18 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 202.6±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-006 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):  0.01842
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12205 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -3.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5679
   Biowin2 (Non-Linear Model)     :   0.0762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7770  (months      )
   Biowin4 (Primary Survey Model) :   3.0199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0792
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7807
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 9.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.000465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5226 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.488400 E-17 cm3/molecule-sec
      Half-Life =     0.255 Days (at 7E11 mol/cm3)
      Half-Life =      6.128 Hrs
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2777
      Log Koc:  3.444 

 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 = 3.623 (BCF = 4198)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        243  hours   (10.12 days)
    Half-Life from Model Lake :       2832  hours   (118 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.75  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       0.0244          1.6          1000       
   Water     4.72            1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

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