ChemSpider 2D Image | Decalin-1,4-dione | C10H14O2

Decalin-1,4-dione

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID133294

More details:

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

1,4-Naphthalenedione, octahydro- [ACD/Index Name]
cis-Decalin-1,4-dione
Decalin-1,4-dione
Octahydro-1,4-naphtalènedione [French] [ACD/IUPAC Name]
Octahydro-1,4-naphthalenedione [ACD/IUPAC Name]
Octahydro-1,4-naphthalindion [German] [ACD/IUPAC Name]
1,4-NAPHTHALENEDIONE, OCTAHYDRO-, CIS-
2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
4939-91-7 [RN]
cis-Octahydro-1,4-naphthalenedione
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 299.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 111.9±22.4 °C
Index of Refraction: 1.499
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 67.68
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 67.68
Polar Surface Area: 34 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 151.4±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00328  (Modified Grain method)
    Subcooled liquid VP: 0.00859 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):  2.701e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-008  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -5.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.4359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7869  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5964
   Biowin6 (MITI Non-Linear Model):   0.6351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5889
 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):  1.15 Pa (0.00859 mm Hg)
  Log Koa (Koawin est  ): 6.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  6.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.46E-005 
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  4.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2101 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.05
      Log Koc:  1.206 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.117E+005  hours   (3.382E+004 days)
    Half-Life from Model Lake : 8.855E+006  hours   (3.689E+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       0.0211          8.22         1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 580 hr

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