ChemSpider 2D Image | 1,2,4,5-Benzenetetrol | C6H6O4

1,2,4,5-Benzenetetrol

  • Molecular FormulaC6H6O4
  • Average mass142.109 Da
  • Monoisotopic mass142.026611 Da
  • ChemSpider ID62671

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

1,2,4,5-Benzenetetrol [ACD/Index Name] [ACD/IUPAC Name]
1,2,4,5-Benzènetétrol [French] [ACD/IUPAC Name]
1,2,4,5-Benzoltetrol [German] [ACD/IUPAC Name]
1,2,4,5-tetrahydroxybenzene
636-32-8 [RN]
BENZENE-1,2,4,5-TETROL
"BENZENE-1,2,4,5-TETROL"
1-{[(4R,7S,10S,16S,19R)-7-(2-AMINO-2-OXOETHYL)-10-(3-AMINO-3-OXOPROPYL)-13-[(2S)-BUTAN-2-YL]-19-{[11-(2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-1-YL)UNDECANOYL]AMINO}-16-(4-HYDROXYBENZYL)-6,9,12,15,18-PENTAOXO-1,2-DITHIA-5,8,11,14,17-PENTAAZACYCLOICOSAN-4-YL]CARBON
1WG
2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC144257 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 477.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.2±21.9 °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: -0.63
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.40
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.31
    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) =  0.07
    
     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):  2.706e+005
           log Kow used: 0.07 (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]:  3.344E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.07  (KowWin est)
      Log Kaw used:  -16.588  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.658
          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  ): 16.658
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000417 
           Octanol/air (Koa) model:  1.12E+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: 0.07 (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:               1.85  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       2.93e-011       1.28         1000       
       Water     38.4            360          1000       
       Soil      61.5            720          1000       
       Sediment  0.071           3.24e+003    0          
         Persistence Time: 583 hr
    
    
    
    
                        

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