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ChemSpider 2D Image | DC4200000 | C6H6O3

DC4200000

  • Molecular FormulaC6H6O3
  • Average mass126.110 Da
  • Monoisotopic mass126.031693 Da
  • ChemSpider ID10331

More details:



Featured data source



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

Density: 1.5±0.1 g/cm3
Boiling Point: 334.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 176.9±14.2 °C
Index of Refraction: 1.677
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.76
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.53
Polar Surface Area: 61 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 84.7±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-005  (Modified Grain method)
    MP  (exp database):  140.5 deg C
    Subcooled liquid VP: 0.000783 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):  1.222e+005
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2194e+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 :   6.07E-015  atm-m3/mole
   Group Method:   9.96E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.251E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0349
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5543
   Biowin6 (MITI Non-Linear Model):   0.6705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7920
 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):  0.104 Pa (0.000783 mm Hg)
  Log Koa (Koawin est  ): 13.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  3.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4200 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): 0.00167 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.601E+010  hours   (2.751E+009 days)
    Half-Life from Model Lake : 7.201E+011  hours   (3.001E+010 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       2.31e-007       1.28         1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 591 hr




                    

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