ChemSpider 2D Image | chlorogentisylquinone | C7H5ClO3

chlorogentisylquinone

  • Molecular FormulaC7H5ClO3
  • Average mass172.566 Da
  • Monoisotopic mass171.992722 Da
  • ChemSpider ID7969740

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-chloro-6-(hydroxymethyl)- [ACD/Index Name]
2-Chlor-6-(hydroxymethyl)-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Chloro-6-(hydroxymethyl)-1,4-benzoquinone [ACD/IUPAC Name]
2-Chloro-6-(hydroxyméthyl)-1,4-benzoquinone [French] [ACD/IUPAC Name]
333344-08-4 [RN]
chlorogentisylquinone
2-chloro-6-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
2-chloro-6-methylol-p-benzoquinone
MFCD18447900

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

E0U5Y2D3ZS [DBID]
UNII:E0U5Y2D3ZS [DBID]
UNII-E0U5Y2D3ZS [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 309.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.8±6.0 kJ/mol
Flash Point: 141.1±27.9 °C
Index of Refraction: 1.578
Molar Refractivity: 38.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.42
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.42
Polar Surface Area: 54 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 115.6±5.0 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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.44E-005 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):  2.747e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53209 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.919E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -11.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.2530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7596  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6582
   Biowin6 (MITI Non-Linear Model):   0.5155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  0.00592 Pa (4.44E-005 mm Hg)
  Log Koa (Koawin est  ): 11.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  0.0789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.018 
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2898 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.162525 E-17 cm3/molecule-sec
      Half-Life =     0.986 Days (at 7E11 mol/cm3)
      Half-Life =     23.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+010  hours   (6.371E+008 days)
    Half-Life from Model Lake : 1.668E+011  hours   (6.95E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.2e-006        9.46         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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