ChemSpider 2D Image | 2-METHYL-6-METHOXYHYDROQUINONE | C8H10O3

2-METHYL-6-METHOXYHYDROQUINONE

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID133491

More details:

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

1,4-Benzenediol, 2-methoxy-6-methyl- [ACD/Index Name]
28814-66-6 [RN]
2-Methoxy-6-methyl-1,4-benzenediol [ACD/IUPAC Name]
2-Méthoxy-6-méthyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2-Methoxy-6-methyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-METHYL-6-METHOXYHYDROQUINONE
1,4-dihydroxy-2-methoxy-6-methylbenzene
2-Methoxy-6-methylbenzene-1,4-diol
7417-68-7 [RN]
MFCD24713495

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

62AA03E1HR [DBID]
AI3-61037 [DBID]
UNII:62AA03E1HR [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 321.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 148.1±26.5 °C
Index of Refraction: 1.570
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 85.09
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 84.99
Polar Surface Area: 50 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 126.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000197  (Modified Grain method)
    Subcooled liquid VP: 0.000757 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):  4592
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60927 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 :   3.81E-012  atm-m3/mole
   Group Method:   7.05E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.703E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -9.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0924
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.7194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5333
 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):  0.101 Pa (0.000757 mm Hg)
  Log Koa (Koawin est  ): 11.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-005 
       Octanol/air (Koa) model:  0.0396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.76 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2456 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 0.382 (BCF = 2.408)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.031E+007  hours   (4.296E+005 days)
    Half-Life from Model Lake : 1.125E+008  hours   (4.687E+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       0.00149         1.28         1000       
   Water     30.5            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 638 hr

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