ChemSpider 2D Image | MFCD00045537 | C9H10O2

MFCD00045537

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID63474

More details:

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

2,3,5-Trimethyl-p-benzoquinone
2,3,5-Trimethyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3,5-Trimethyl-1,4-benzoquinone [ACD/IUPAC Name]
2,3,5-Triméthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,3,5-Trimethyl-2,5-cyclohexadiene-1,4-dione
2,3,5-trimethylbenzo-1,4-quinone
2,3,5-Trimethylbenzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl- [ACD/Index Name]
213-309-2 [EINECS]
935-92-2 [RN]
More...

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

O26GU14U9E [DBID]
NSC 93919 [DBID]
NSC93919 [DBID]
UNII:O26GU14U9E [DBID]
UNII-O26GU14U9E [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 215.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.2±3.0 kJ/mol
    Flash Point: 77.3±17.4 °C
    Index of Refraction: 1.501
    Molar Refractivity: 41.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.56
    ACD/KOC (pH 5.5): 212.99
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.56
    ACD/KOC (pH 7.4): 212.99
    Polar Surface Area: 34 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 32.9±3.0 dyne/cm
    Molar Volume: 140.0±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) =  1.89
    Log Kow (Exper. database match) =  1.82
       Exper. Ref:  Rich,PR (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00822  (Modified Grain method)
    Subcooled liquid VP: 0.0187 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):  2114
       log Kow used: 1.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1676.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.684E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (exp database)
  Log Kaw used:  -6.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6897
   Biowin2 (Non-Linear Model)     :   0.4925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.4860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2599
 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):  2.49 Pa (0.0187 mm Hg)
  Log Koa (Koawin est  ): 8.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  8.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-005 
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  0.00672 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5283 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.233 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 6.99E-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 = 0.701 (BCF = 5.028)
       log Kow used: 1.82 (expkow database)

 Volatilization from Water:
    Henry LC:  4.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+005  hours   (6374 days)
    Half-Life from Model Lake : 1.669E+006  hours   (6.954E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0696          2.46         1000       
   Water     27.1            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.0803          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


    Advertisement