ChemSpider 2D Image | 2,3,7-Trichloro-8-iodooxanthrene | C12H4Cl3IO2

2,3,7-Trichloro-8-iodooxanthrene

  • Molecular FormulaC12H4Cl3IO2
  • Average mass413.422 Da
  • Monoisotopic mass411.832153 Da
  • ChemSpider ID143728

More details:

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

2,3,7-Trichlor-8-iodoxanthren [German] [ACD/IUPAC Name]
2,3,7-Trichloro-8-iodooxanthrene [ACD/IUPAC Name]
2,3,7-Trichloro-8-iodooxanthrène [French] [ACD/IUPAC Name]
dibenzo(b,e)(1,4)dioxin, 2,3,7-trichloro-8-iodo-
Dibenzo[b,e][1,4]dioxin, 2,3,7-trichloro-8-iodo- [ACD/Index Name]
112317-17-6 [RN]
125-92-8 [RN]
2,3,7-Trichloro-8-iododibenzo[b,e][1,4]dioxine
2-Iodo-3,7,8-trichlorodibenzo-4-dioxin
Cl3-Dpd

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

Density: 2.0±0.1 g/cm3
Boiling Point: 448.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 225.2±28.7 °C
Index of Refraction: 1.704
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.07
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 46295.91
ACD/KOC (pH 5.5): 76063.78
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 46295.91
ACD/KOC (pH 7.4): 76063.78
Polar Surface Area: 18 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 206.1±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  8.648e-005
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00058746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-006  atm-m3/mole
   Group Method:   1.31E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -4.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4913
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5046  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4600
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3964
 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):  0.000653 Pa (4.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8025 E-12 cm3/molecule-sec
      Half-Life =    13.329 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+005
      Log Koc:  5.165 

 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 = 4.204 (BCF = 1.6e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      92.95  hours   (3.873 days)
    Half-Life from Model Lake :       1184  hours   (49.35 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.156           320          1000       
   Water     0.727           4.32e+003    1000       
   Soil      44              8.64e+003    1000       
   Sediment  55.1            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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