ChemSpider 2D Image | Wieland-Miescher ketone, racemic | C11H14O2

Wieland-Miescher ketone, racemic

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID80553

More details:






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

Wieland-Miescher ketone, racemic
(±)-8a-Methyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalenedione
(±)-9-Methyl-5(10)-octaline-1,6-dione
1,6(2H,7H)-Naphthalenedione, 3,4,8,8a-tetrahydro-8a-methyl- [ACD/Index Name]
20007-72-1 [RN]
243-463-6 [EINECS]
3,4,8,8a-Tetrahydro-8a-methyl-1,6-(2H,7H)-naphthalenedione
8a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,6-dione
8a-Méthyl-3,4,8,8a-tétrahydro-1,6(2H,7H)-naphtalènedione [French] [ACD/IUPAC Name]
8a-Methyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalenedione [ACD/IUPAC Name]
More...

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

e2 [DBID]
M65157_ALDRICH [DBID]
NSC87581 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 122.0±21.8 °C
Index of Refraction: 1.519
Molar Refractivity: 48.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.95
ACD/KOC (pH 5.5): 93.04
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 93.04
Polar Surface Area: 34 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 39.2±5.0 dyne/cm
Molar Volume: 160.7±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    Subcooled liquid VP: 0.00461 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):  6510
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2427.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.079E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4924
   Biowin2 (Non-Linear Model)     :   0.1042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.6630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0351
 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):  0.615 Pa (0.00461 mm Hg)
  Log Koa (Koawin est  ): 7.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-006 
       Octanol/air (Koa) model:  3.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000176 
       Mackay model           :  0.00039 
       Octanol/air (Koa) model:  0.000308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2990 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.31
      Log Koc:  1.386 

 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 = 0.144 (BCF = 1.393)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.988E+004  hours   (1662 days)
    Half-Life from Model Lake : 4.352E+005  hours   (1.813E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.105           2.31         1000       
   Water     44.2            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 757 hr




                    

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