ChemSpider 2D Image | Trispiro[2.1.2~5~.1.2~9~.1~3~]dodecane-4,8,12-trione | C12H12O3

Trispiro[2.1.25.1.29.13]dodecane-4,8,12-trione

  • Molecular FormulaC12H12O3
  • Average mass204.222 Da
  • Monoisotopic mass204.078644 Da
  • ChemSpider ID9118818

More details:

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

Trispiro[2.1.2.1.2.1]dodecane-4,8,12-trione [ACD/Index Name]
Trispiro[2.1.25.1.29.13]dodecan-4,8,12-trion [German] [ACD/IUPAC Name]
Trispiro[2.1.25.1.29.13]dodecane-4,8,12-trione [ACD/IUPAC Name]
Trispiro[2.1.25.1.29.13]dodécane-4,8,12-trione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 459.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 204.9±18.3 °C
Index of Refraction: 1.607
Molar Refractivity: 49.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.06
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.06
Polar Surface Area: 51 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 144.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000695 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):  55.45
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0286e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1190
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0441  (months      )
   Biowin4 (Primary Survey Model) :   3.0261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7790
   Biowin6 (MITI Non-Linear Model):   0.8515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0624
 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):  0.0927 Pa (0.000695 mm Hg)
  Log Koa (Koawin est  ): 13.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-005 
       Octanol/air (Koa) model:  4.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5376 E-12 cm3/molecule-sec
      Half-Life =    19.894 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.62
      Log Koc:  1.896 

 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 = 1.893 (BCF = 78.09)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.391E+008  hours   (9.961E+006 days)
    Half-Life from Model Lake : 2.608E+009  hours   (1.087E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.71e-005       477          1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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