ChemSpider 2D Image | 2,6-Dichlorophenolate | C6H3Cl2O

2,6-Dichlorophenolate

  • Molecular FormulaC6H3Cl2O
  • Average mass161.994 Da
  • Monoisotopic mass160.956650 Da
  • ChemSpider ID10302376
  • Charge - Charge


More details:






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

2,6-Dichlorophenolate [ACD/IUPAC Name]
2,6-Dichlorophénolate [French] [ACD/IUPAC Name]
2,6-Dichlorphenolat [German] [ACD/IUPAC Name]
Phenol, 2,6-dichloro-, ion(1-) [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 219.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 94.9±15.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.08
ACD/KOC (pH 5.5): 830.47
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 25.86
ACD/KOC (pH 7.4): 252.46
Polar Surface Area: 23 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.80
    Log Kow (Exper. database match) =  2.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0227  (Modified Grain method)
    MP  (exp database):  68.5 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  3.30E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0889 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):  1130
       log Kow used: 2.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1900 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3282.1 mg/L
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   4.77E-007  atm-m3/mole
   Exper Database: 2.67E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.308E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -3.962  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.0810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3284
   Biowin6 (MITI Non-Linear Model):   0.1456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1740
 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):  11.9 Pa (0.0889 mm Hg)
  Log Koa (Koawin est  ): 6.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-007 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.14E-006 
       Mackay model           :  2.02E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9811 E-12 cm3/molecule-sec
      Half-Life =     3.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 1.017 (BCF = 10.41)
       log Kow used: 2.75 (expkow database)

 Volatilization from Water:
    Henry LC:  2.67E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      281.3  hours   (11.72 days)
    Half-Life from Model Lake :       3175  hours   (132.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            86.1         1000       
   Water     20.4            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.272           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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