ChemSpider 2D Image | 2-Methoxy-5-methyl-1,4-benzoquinone | C8H8O3

2-Methoxy-5-methyl-1,4-benzoquinone

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID11464

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-methoxy-5-methyl- [ACD/Index Name]
2-Methoxy-5-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Methoxy-5-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Méthoxy-5-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-METHOXY-5-METHYL-2,5-CYCLOHEXADIENE-1,4-DIONE
2-methoxy-5-methylbenzo-1,4-quinone
614-13-1 [RN]
2,5-Cyclohexadiene-1,4-dione, 2-methoxy-5-methyl- (9CI)
2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
2-Methyl-5-methoxy-p-benzoquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

65F6O8111V [DBID]
AI3-25004 [DBID]
BRN 0972398 [DBID]
ghl.PDMitscherleg0.673 [DBID]
Maybridge3_000837 [DBID]
NSC 3071 [DBID]
NSC3071 [DBID]
UNII:65F6O8111V [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: 255.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 109.4±24.3 °C
Index of Refraction: 1.506
Molar Refractivity: 38.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 59.18
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 59.18
Polar Surface Area: 43 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 129.2±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00738  (Modified Grain method)
    Subcooled liquid VP: 0.0169 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):  2.35e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.287E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3414
   Biowin2 (Non-Linear Model)     :   0.0297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.4474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5111
 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):  2.25 Pa (0.0169 mm Hg)
  Log Koa (Koawin est  ): 7.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  1.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.00145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4497 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Fraction sorbed to airborne particulates (phi): 7.73E-005 (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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.732E+005  hours   (2.388E+004 days)
    Half-Life from Model Lake : 6.253E+006  hours   (2.605E+005 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       0.028           5.8          1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 577 hr

Click to predict properties on the Chemicalize site


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