ChemSpider 2D Image | 144630 | C11H8O3

144630

  • Molecular FormulaC11H8O3
  • Average mass188.179 Da
  • Monoisotopic mass188.047348 Da
  • ChemSpider ID77433

More details:






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

Menadione epoxide
1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-
144630
15448-59-6 [RN]
1a,7a-Dihydro-1a-methylnaphth[2,3-b]oxirene-2,7-dione
1a-Methyl-1a,7a-dihydronaphtho[2,3-b]oxiren-2,7-dion [German] [ACD/IUPAC Name]
1a-Methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione [ACD/IUPAC Name]
1a-Méthyl-1a,7a-dihydronaphto[2,3-b]oxirène-2,7-dione [French] [ACD/IUPAC Name]
2,3-Epoxy-2,3-dihydro-2-methyl-1,4-naphthoquinone
2-Methyl-1,4-naphthoquinone epoxide
More...

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

NSC 65669 [DBID]
AIDS018002 [DBID]
AIDS-018002 [DBID]
NSC65669 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 357.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 162.3±27.9 °C
Index of Refraction: 1.629
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 128.02
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.17
ACD/KOC (pH 7.4): 128.02
Polar Surface Area: 47 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000686 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):  4937
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.517E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -7.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1403
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5026
   Biowin6 (MITI Non-Linear Model):   0.3595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9610
 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):  0.0915 Pa (0.000686 mm Hg)
  Log Koa (Koawin est  ): 8.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  0.000141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9719 E-12 cm3/molecule-sec
      Half-Life =     5.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0019 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.349E-009  L/mol-sec
  Ka Half-Life at pH 7: 9.350E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.632 (BCF = 0.2334)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+006  hours   (5.196E+004 days)
    Half-Life from Model Lake : 1.361E+007  hours   (5.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00805         130          1000       
   Water     38.4            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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