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Search term: 81-58-3 (Found by approved synonym)
ChemSpider 2D Image | MFCD00035801 | C14H4Cl4O2

MFCD00035801

  • Molecular FormulaC14H4Cl4O2
  • Average mass345.992 Da
  • Monoisotopic mass343.896545 Da
  • ChemSpider ID59855

More details:

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

1,4,5,8-Tetrachlor-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4,5,8-Tetrachloro-9,10-anthracenedione
1,4,5,8-Tetrachloro-9,10-anthraquinone [ACD/IUPAC Name]
1,4,5,8-Tétrachloro-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4,5,8-TETRACHLORO-9,10-DIHYDROANTHRACENE-9,10-DIONE
1,4,5,8-Tetrachloroanthra-9,10-quinone
1,4,5,8-tetrachloroanthracene-9,10-dione
1,4,5,8-Tetrachloroanthraquinone
201-362-4 [EINECS]
81-58-3 [RN]
More...

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

AIDS017901 [DBID]
AIDS-017901 [DBID]
NSC 513487 [DBID]
NSC513487 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 510.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 213.5±30.7 °C
    Index of Refraction: 1.681
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8526.08
    ACD/KOC (pH 5.5): 22657.93
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8526.08
    ACD/KOC (pH 7.4): 22657.93
    Polar Surface Area: 34 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 206.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-008  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  0.004451
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -7.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1332
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5632  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6427  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0242
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9385
 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):  0.000127 Pa (9.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  5.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.46 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3078 E-12 cm3/molecule-sec
      Half-Life =    34.754 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1388
      Log Koc:  3.142 

 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 = 3.020 (BCF = 1048)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+006  hours   (4.737E+004 days)
    Half-Life from Model Lake :  1.24E+007  hours   (5.167E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00216         834          1000       
   Water     1.3             4.32e+003    1000       
   Soil      61.9            8.64e+003    1000       
   Sediment  36.8            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

    Click to predict properties on the Chemicalize site


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