ChemSpider 2D Image | 3,4-dichlorocatechol | C6H4Cl2O2

3,4-dichlorocatechol

  • Molecular FormulaC6H4Cl2O2
  • Average mass179.001 Da
  • Monoisotopic mass177.958832 Da
  • ChemSpider ID18723

More details:

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

1,2-Benzenediol, 3,4-dichloro- [ACD/Index Name]
1,2-Benzenediol, dichloro-
3,4-Dichlor-1,2-benzoldiol [German] [ACD/IUPAC Name]
3,4-Dichloro-1,2-benzenediol [ACD/IUPAC Name]
3,4-Dichloro-1,2-benzènediol [French] [ACD/IUPAC Name]
3,4-Dichlorobenzene-1,2-diol
3,4-Dichloro-benzene-1,2-diol
3,4-dichlorocatechol
3978-67-4 [RN]
DICHLORO-1,2-BENZENEDIOL
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 273.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 119.3±25.9 °C
Index of Refraction: 1.642
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.11
ACD/KOC (pH 5.5): 976.84
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 49.20
ACD/KOC (pH 7.4): 452.91
Polar Surface Area: 40 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 110.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000146  (Modified Grain method)
    Subcooled liquid VP: 0.000635 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):  2203
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-011  atm-m3/mole
   Group Method:   5.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -8.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5291
   Biowin2 (Non-Linear Model)     :   0.1484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3368
   Biowin6 (MITI Non-Linear Model):   0.1343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0021
 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):  0.0847 Pa (0.000635 mm Hg)
  Log Koa (Koawin est  ): 11.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  0.0392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.758 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9924 E-12 cm3/molecule-sec
      Half-Life =     2.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 0.688 (BCF = 4.871)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.334E+007  hours   (5.56E+005 days)
    Half-Life from Model Lake : 1.456E+008  hours   (6.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000509        51.4         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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