ChemSpider 2D Image | 5,7-Di-tert-butylspiro[2.5]octa-4,7-dien-6-one | C16H24O

5,7-Di-tert-butylspiro[2.5]octa-4,7-dien-6-one

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID1461967

More details:

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

5,7-Bis(2-methyl-2-propanyl)spiro[2.5]octa-4,7-dien-6-on [German] [ACD/IUPAC Name]
5,7-Bis(2-methyl-2-propanyl)spiro[2.5]octa-4,7-dien-6-one [ACD/IUPAC Name]
5,7-Bis(2-méthyl-2-propanyl)spiro[2.5]octa-4,7-dién-6-one [French] [ACD/IUPAC Name]
5,7-Di-tert-butylspiro[2.5]octa-4,7-dien-6-one
Spiro[2.5]octa-4,7-dien-6-one, 5,7-bis(1,1-dimethylethyl)- [ACD/Index Name]
4309-85-7 [RN]
5,7-ditert-butylspiro[2.5]octa-4,7-dien-6-one
AC1LZDMJ
AGN-PC-0KA3UJ
AKOS022098003
More...

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

ZINC02272429 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 323.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 134.2±20.1 °C
    Index of Refraction: 1.509
    Molar Refractivity: 71.5±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 762.23
    ACD/KOC (pH 5.5): 4023.46
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 762.23
    ACD/KOC (pH 7.4): 4023.46
    Polar Surface Area: 17 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 32.9±5.0 dyne/cm
    Molar Volume: 239.5±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    Subcooled liquid VP: 0.00446 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):  0.5253
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88304 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 :   1.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.334E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0920
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0268  (months      )
   Biowin4 (Primary Survey Model) :   3.0299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3957
   Biowin6 (MITI Non-Linear Model):   0.1816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4230
 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):  0.595 Pa (0.00446 mm Hg)
  Log Koa (Koawin est  ): 7.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-006 
       Octanol/air (Koa) model:  1.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000182 
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.00149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8902 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.074 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2462
      Log Koc:  3.391 

 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 = 3.583 (BCF = 3827)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.184  hours
    Half-Life from Model Lake :        228  hours   (9.5 days)

 Removal In Wastewater Treatment:
    Total removal:              89.07  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.00  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0836          3.94         1000       
   Water     4.47            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  42.9            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement