ChemSpider 2D Image | 4-[(7,9-Dioxo-6,10-dioxaspiro[4.5]dec-8-ylidene)methyl]benzoic acid | C16H14O6

4-[(7,9-Dioxo-6,10-dioxaspiro[4.5]dec-8-ylidene)methyl]benzoic acid

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID813832

More details:

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

4-[(7,9-Dioxo-6,10-dioxaspiro[4.5]dec-8-yliden)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(7,9-Dioxo-6,10-dioxaspiro[4.5]dec-8-ylidene)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(7,9-dioxo-6,10-dioxaspiro[4.5]déc-8-ylidène)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(7,9-dioxo-6,10-dioxaspiro[4.5]dec-8-ylidene)methyl]- [ACD/Index Name]
4-((7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)methyl)benzoic acid
4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)methyl]benzoic acid
725277-05-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 659.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 251.4±25.0 °C
    Index of Refraction: 1.621
    Molar Refractivity: 74.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.00
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 210.4±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-011  (Modified Grain method)
    Subcooled liquid VP: 9.49E-009 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):  0.004025
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.727 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.510E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -11.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9449
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0629
   Biowin6 (MITI Non-Linear Model):   0.9521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1758
 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):  1.27E-006 Pa (9.49E-009 mm Hg)
  Log Koa (Koawin est  ): 19.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  4.02E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4614 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.301 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.91
      Log Koc:  1.832 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+010  hours   (7.467E+008 days)
    Half-Life from Model Lake : 1.955E+011  hours   (8.146E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       2.61e-005       7.32         1000       
   Water     1.64            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 4.07e+003 hr

    Click to predict properties on the Chemicalize site


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