ChemSpider 2D Image | MFCD00021964 | C8H6Cl4O2

MFCD00021964

  • Molecular FormulaC8H6Cl4O2
  • Average mass275.944 Da
  • Monoisotopic mass273.912201 Da
  • ChemSpider ID73620

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

(2,3,5,6-Tetrachlor-1,4-phenylen)dimethanol [German] [ACD/IUPAC Name]
(2,3,5,6-Tetrachloro-1,4-phenylene)dimethanol [ACD/IUPAC Name]
(2,3,5,6-Tétrachloro-1,4-phénylène)diméthanol [French] [ACD/IUPAC Name]
(2,3,5,6-Tetrachloro-4-hydroxymethyl-phenyl)-methanol
1,4-Benzenedimethanol, 2,3,5,6-tetrachloro- [ACD/Index Name]
1,4-Dihydroxymethyl-2,3,5,6-tetrachlorobenzene
2,3,5,6-Tetrachloro-1,4-benzenedimethanol
2,3,5,6-TETRACHLORO-P-XYLENE-A,A'-DIOL
MFCD00021964
[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00124334 [DBID]
NSC73473 [DBID]
ZINC00348055 [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: 401.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 196.4±27.3 °C
Index of Refraction: 1.631
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.01
ACD/KOC (pH 5.5): 496.77
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.01
ACD/KOC (pH 7.4): 496.76
Polar Surface Area: 40 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 164.9±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-008  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  35.02
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  424.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-009  atm-m3/mole
   Group Method:   2.13E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.469E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2040
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0829  (months      )
   Biowin4 (Primary Survey Model) :   3.0472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1268
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5221
 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):  7.65E-005 Pa (5.74E-007 mm Hg)
  Log Koa (Koawin est  ): 10.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0392 
       Octanol/air (Koa) model:  0.00314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  0.201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0670 E-12 cm3/molecule-sec
      Half-Life =     1.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.54
      Log Koc:  1.062 

 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 = 1.070 (BCF = 11.74)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.684E+005  hours   (1.535E+004 days)
    Half-Life from Model Lake : 4.019E+006  hours   (1.675E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0315          36.3         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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