ChemSpider 2D Image | CHLOROHYDROQUINONE | C6H5ClO2

CHLOROHYDROQUINONE

  • Molecular FormulaC6H5ClO2
  • Average mass144.556 Da
  • Monoisotopic mass143.997803 Da
  • ChemSpider ID295

More details:






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

1,4-Benzenediol, 2-chloro- [ACD/Index Name]
1,4-Dihydroxy-2-chlorobenzene
1,4-dihydroxyl-2-chlorobenzene
210-442-8 [EINECS]
2-Chlor-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-Chlorbenzol-1,4-diol
2-Chloro-1,4-benzenediol [ACD/IUPAC Name]
2-Chloro-1,4-benzènediol [French] [ACD/IUPAC Name]
2-Chloro-1,4-dihydroxybenzene
2-Chloro-1,4-hydroxyquinone
More...

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

93SNN9E337 [DBID]
224081_ALDRICH [DBID]
24810_FLUKA [DBID]
45384_RIEDEL [DBID]
AI3-08933 [DBID]
AIDS017782 [DBID]
AIDS-017782 [DBID]
bmse000358 [DBID]
BRN 0636835 [DBID]
c0544 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 263.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 119.7±21.8 °C
Index of Refraction: 1.629
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.75
ACD/KOC (pH 5.5): 190.51
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.54
ACD/KOC (pH 7.4): 186.76
Polar Surface Area: 40 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 98.2±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) =  1.68
    Log Kow (Exper. database match) =  1.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000361  (Modified Grain method)
    MP  (exp database):  108 deg C
    BP  (exp database):  263 deg C
    Subcooled liquid VP: 0.00236 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):  1.941e+004
       log Kow used: 1.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.23e+005 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82740 mg/L
    Wat Sol (Exper. database match) =  923000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-011  atm-m3/mole
   Group Method:   6.89E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (exp database)
  Log Kaw used:  -8.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7279
   Biowin2 (Non-Linear Model)     :   0.6808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.3706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3090
 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):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 10.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  0.00349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  0.218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4199 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 0.378 (BCF = 2.388)
       log Kow used: 1.40 (expkow database)

 Volatilization from Water:
    Henry LC:  6.89E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.022E+007  hours   (4.257E+005 days)
    Half-Life from Model Lake : 1.115E+008  hours   (4.644E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00147         15.6         1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 641 hr




                    

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