ChemSpider 2D Image | 2,3-Dimethyl-1,4-naphthoquinone | C12H10O2

2,3-Dimethyl-1,4-naphthoquinone

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID15752

More details:

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

1,4-Naphthalenedione, 2,3-dimethyl- [ACD/Index Name]
2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione
2,3-Dimethyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2,3-Dimethyl-1,4-naphthoquinone [ACD/IUPAC Name]
2,3-Diméthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2197-57-1 [RN]
1,4-Naphthalenedione, 2, 3-dimethyl-
1,4-NAPHTHALENEDIONE,2,3-DIMETHYL-
1,4-Naphthoquinone, 2,3-dimethyl-
2, 3-Dimethyl-1,4-naphthoquinone
More...

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

AI3-16112 [DBID]
AIDS109629 [DBID]
AIDS-109629 [DBID]
BRN 2044697 [DBID]
NSC 36460 [DBID]
NSC36460 [DBID]
USAF SN-29 [DBID]
ZINC03063275 [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: 312.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 116.9±24.9 °C
Index of Refraction: 1.574
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.19
ACD/KOC (pH 5.5): 360.31
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.19
ACD/KOC (pH 7.4): 360.31
Polar Surface Area: 34 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 158.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-005  (Modified Grain method)
    MP  (exp database):  127 deg C
    Subcooled liquid VP: 0.000474 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):  227.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -6.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6726
   Biowin2 (Non-Linear Model)     :   0.3678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4273
   Biowin6 (MITI Non-Linear Model):   0.3399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4886
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0632 Pa (0.000474 mm Hg)
  Log Koa (Koawin est  ): 9.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-005 
       Octanol/air (Koa) model:  0.000714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00171 
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.0541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4962 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.79
      Log Koc:  1.651 

 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 = 0.582 (BCF = 3.816)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+005  hours   (6878 days)
    Half-Life from Model Lake : 1.801E+006  hours   (7.504E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0301          3.07         1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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