ChemSpider 2D Image | 1,2,7-Tribromo-3-chlorooxanthrene | C12H4Br3ClO2

1,2,7-Tribromo-3-chlorooxanthrene

  • Molecular FormulaC12H4Br3ClO2
  • Average mass455.324 Da
  • Monoisotopic mass451.744965 Da
  • ChemSpider ID458895

More details:

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

1,2,7-Tribrom-3-chloroxanthren [German] [ACD/IUPAC Name]
1,2,7-Tribromo-3-chlorooxanthrene [ACD/IUPAC Name]
1,2,7-Tribromo-3-chlorooxanthrène [French] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]dioxin, 1,2,7-tribromo-3-chloro- [ACD/Index Name]
1,2,7-tribromo,3-chloro-dibenzo-dioxin

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

Density: 2.2±0.1 g/cm3
Boiling Point: 457.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 230.2±28.7 °C
Index of Refraction: 1.697
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 115784.80
ACD/KOC (pH 5.5): 146602.06
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 115784.80
ACD/KOC (pH 7.4): 146602.06
Polar Surface Area: 18 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 208.7±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  3.099e-005
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-007  atm-m3/mole
   Group Method:   4.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.011E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2812
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7192  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2874
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4081
 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):  0.000472 Pa (3.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00636 
       Octanol/air (Koa) model:  0.501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.187 
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0526 E-12 cm3/molecule-sec
      Half-Life =    10.162 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.493E+005
      Log Koc:  5.174 

 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 = 3.911 (BCF = 8150)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      303.2  hours   (12.63 days)
    Half-Life from Model Lake :       3487  hours   (145.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.132           244          1000       
   Water     0.702           4.32e+003    1000       
   Soil      44.8            8.64e+003    1000       
   Sediment  54.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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