ChemSpider 2D Image | MFCD00152856 | C12H6Cl4O2

MFCD00152856

  • Molecular FormulaC12H6Cl4O2
  • Average mass323.987 Da
  • Monoisotopic mass321.912201 Da
  • ChemSpider ID87597

More details:

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

[1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrachloro- [ACD/Index Name]
13049-13-3 [RN]
3,3',5,5'-Tetrachlor-4,4'-biphenyldiol [German] [ACD/IUPAC Name]
3,3',5,5'-Tetrachloro[1,1'-biphenyl]-4,4'-diol
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol [ACD/IUPAC Name]
3,3',5,5'-Tétrachloro-4,4'-biphényldiol [French] [ACD/IUPAC Name]
3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL
4,4'-dihydroxy-3,3',5,5'-tetrachlorobiphenyl
MFCD00152856
[1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrachloro- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OHS8K6J04I [DBID]
BRN 1908224 [DBID]
C14194 [DBID]
CHEBI:35434 [DBID]
NSC 97348 [DBID]
NSC97348 [DBID]
UNII:OHS8K6J04I [DBID]
UNII-OHS8K6J04I [DBID]
ZINC00294550 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 389.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 189.4±26.5 °C
Index of Refraction: 1.667
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 1927.76
ACD/KOC (pH 5.5): 7104.38
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 18.43
ACD/KOC (pH 7.4): 67.91
Polar Surface Area: 40 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 199.4±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 6.53E-008 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):  0.8669
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   3.38E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.917E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0952
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7696  (months      )
   Biowin4 (Primary Survey Model) :   2.7983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0657
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9933
 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):  8.71E-006 Pa (6.53E-008 mm Hg)
  Log Koa (Koawin est  ): 15.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4911 E-12 cm3/molecule-sec
      Half-Life =     7.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+005
      Log Koc:  5.088 

 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 = 3.038 (BCF = 1093)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.118E+008  hours   (1.299E+007 days)
    Half-Life from Model Lake : 3.401E+009  hours   (1.417E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0002          172          1000       
   Water     4.6             1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  30.5            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

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