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ChemSpider 2D Image | 1,2,3,5-Benzenetetrol | C6H6O4

1,2,3,5-Benzenetetrol

  • Molecular FormulaC6H6O4
  • Average mass142.109 Da
  • Monoisotopic mass142.026611 Da
  • ChemSpider ID11

More details:






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

1,2,3,5-Benzenetetrol [ACD/IUPAC Name]
1,2,3,5-Benzènetétrol [French] [ACD/IUPAC Name]
1,2,3,5-Benzoltetrol [German] [ACD/IUPAC Name]
1,2,3,5-tetrahydroxybenzene
benzene-1,2,3,5-tetrol
1,2,3,5-テトラヒドロキシベンゼン [Japanese]
120-82-1 [RN]
204-428-0 [EINECS]
634-94-6 [RN]
63697-18-7 [RN]
More...

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

4-05-00-00664 [Beilstein] [DBID]
AI3-07775 [DBID]
BRN 0956819 [DBID]
C03743 [DBID]
c0465 [DBID]
C06594 [DBID]
CCRIS 5945 [DBID]
CHEBI:16746 [DBID]
CHEBI:28222 [DBID]
ghl.PDMitscherleg0.137 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 376.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 200.1±16.9 °C
Index of Refraction: 1.747
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.80
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.40
Polar Surface Area: 81 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 106.8±3.0 dyne/cm
Molar Volume: 83.2±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-006  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  1.181e+005
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5632e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-019  atm-m3/mole
   Group Method:   1.23E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.663E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -16.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1431
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5627
   Biowin6 (MITI Non-Linear Model):   0.6495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9681
 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):  0.00719 Pa (5.39E-005 mm Hg)
  Log Koa (Koawin est  ): 17.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  2.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.674E+014  hours   (2.364E+013 days)
    Half-Life from Model Lake :  6.19E+015  hours   (2.579E+014 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       2.9e-011        1.28         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr




                    

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