ChemSpider 2D Image | MFCD00144463 | C6H2D4O2


  • Molecular FormulaC6H2D4O2
  • Average mass114.135 Da
  • Monoisotopic mass114.061890 Da
  • ChemSpider ID21169763
  • Non-standard isotope - Non-standard isotope

More details:

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

1,4-(2H4)Benzenediol [ACD/IUPAC Name]
1,4-(2H4)Benzènediol [French] [ACD/IUPAC Name]
1,4-(2H4)Benzoldiol [German] [ACD/IUPAC Name]
1,4-Benzene-d4-diol [ACD/Index Name]
204-617-8 [EINECS]
25294-85-3 [RN]

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

MFCD00002339 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 286.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 141.6±14.4 °C
    Index of Refraction: 1.612
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.48
    ACD/KOC (pH 5.5): 46.05
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.48
    ACD/KOC (pH 7.4): 46.00
    Polar Surface Area: 40 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 86.3±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) =  1.03
        Log Kow (Exper. database match) =  0.59
           Exper. Ref:  Hansch,C et al. (1995)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  229.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  45.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
        MP  (exp database):  172.3 deg C
        BP  (exp database):  287 deg C
        VP  (exp database):  2.40E-05 mm Hg at 25 deg C
        Subcooled liquid VP: 0.000687 mm Hg (25 deg C, exp database VP )
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.295e+005
           log Kow used: 0.59 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  7.2e+004 mg/L (25 deg C)
            Exper. Ref:  GRANGER,FS & NELSON,JM (1921)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.1003e+005 mg/L
        Wat Sol (Exper. database match) =  72000.00
           Exper. Ref:  GRANGER,FS & NELSON,JM (1921)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.83E-011  atm-m3/mole
       Group Method:   8.10E-011  atm-m3/mole
       Exper Database: 4.73E-11  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.835E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.59  (exp database)
      Log Kaw used:  -8.714  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  9.304
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9267
       Biowin2 (Non-Linear Model)     :   0.9631
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7683  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5459
       Biowin6 (MITI Non-Linear Model):   0.6909
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6158
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0916 Pa (0.000687 mm Hg)
      Log Koa (Koawin est  ): 9.304
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.28E-005 
           Octanol/air (Koa) model:  0.000494 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00118 
           Mackay model           :  0.00261 
           Octanol/air (Koa) model:  0.038 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.2235 E-12 cm3/molecule-sec
          Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.527 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  434
          Log Koc:  2.638 
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.59 (expkow database)
     Volatilization from Water:
        Henry LC:  4.73E-011 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River: 1.299E+007  hours   (5.412E+005 days)
        Half-Life from Model Lake : 1.417E+008  hours   (5.904E+006 days)
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.00113         11.1         1000       
       Water     37.1            360          1000       
       Soil      62.9            720          1000       
       Sediment  0.0703          3.24e+003    0          
         Persistence Time: 592 hr

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