ChemSpider 2D Image | 4,4-Dimethyl-3-[(E)-2-phenylvinyl]-2-oxaspiro[5.5]undecane-1,5-dione | C20H24O3

4,4-Dimethyl-3-[(E)-2-phenylvinyl]-2-oxaspiro[5.5]undecane-1,5-dione

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID4453267

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Oxaspiro[5.5]undecane-1,5-dione, 4,4-dimethyl-3-[(E)-2-phenylethenyl]- [ACD/Index Name]
4,4-Dimethyl-3-[(E)-2-phenylvinyl]-2-oxaspiro[5.5]undecan-1,5-dion [German] [ACD/IUPAC Name]
4,4-Dimethyl-3-[(E)-2-phenylvinyl]-2-oxaspiro[5.5]undecane-1,5-dione [ACD/IUPAC Name]
4,4-Diméthyl-3-[(E)-2-phénylvinyl]-2-oxaspiro[5.5]undécane-1,5-dione [French] [ACD/IUPAC Name]
2,2-DIMETHYL-3-[(E)-2-PHENYLETHENYL]-4-OXASPIRO[5.5]UNDECANE-1,5-DIONE
3-((1E)-2-phenylvinyl)-2,2-dimethyl-4-oxaspiro[5.5]undecane-1,5-dione
332015-66-4 [RN]
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
GNF-PF-5280

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

A2341/0098846 [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: 498.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 219.7±28.8 °C
    Index of Refraction: 1.560
    Molar Refractivity: 89.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 563.28
    ACD/KOC (pH 5.5): 3240.22
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.28
    ACD/KOC (pH 7.4): 3240.22
    Polar Surface Area: 43 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 44.5±5.0 dyne/cm
    Molar Volume: 276.6±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 5.57E-007 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):  0.2312
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -6.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.6345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2243  (months      )
   Biowin4 (Primary Survey Model) :   3.3018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5448
   Biowin6 (MITI Non-Linear Model):   0.3394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1782
 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):  7.43E-005 Pa (5.57E-007 mm Hg)
  Log Koa (Koawin est  ): 11.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5995 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.1995 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.392 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7900
      Log Koc:  3.898 

 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 = 3.495 (BCF = 3125)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+005  hours   (4400 days)
    Half-Life from Model Lake : 1.152E+006  hours   (4.801E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0208          1.73         1000       
   Water     5.35            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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