ChemSpider 2D Image | 3,3'-(Phenylmethylene)bis(1,5-dioxaspiro[5.5]undecane-2,4-dione) | C25H28O8

3,3'-(Phenylmethylene)bis(1,5-dioxaspiro[5.5]undecane-2,4-dione)

  • Molecular FormulaC25H28O8
  • Average mass456.485 Da
  • Monoisotopic mass456.178406 Da
  • ChemSpider ID1476246

More details:

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

1,5-Dioxaspiro[5.5]undecane-2,4-dione, 3,3'-(phenylmethylene)bis- [ACD/Index Name]
3,3'-(Phenylmethylen)bis(1,5-dioxaspiro[5.5]undecan-2,4-dion) [German] [ACD/IUPAC Name]
3,3'-(Phenylmethylene)bis(1,5-dioxaspiro[5.5]undecane-2,4-dione) [ACD/IUPAC Name]
3,3'-(Phénylméthylène)bis(1,5-dioxaspiro[5.5]undécane-2,4-dione) [French] [ACD/IUPAC Name]
3,3'-(phenylmethanediyl)bis(1,5-dioxaspiro[5.5]undecane-2,4-dione)
3-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-yl)-phenylmethyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
380891-15-6 [RN]

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

ZINC02302521 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 789.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 114.8±3.0 kJ/mol
    Flash Point: 336.3±32.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.34
    ACD/KOC (pH 5.5): 490.89
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.33
    ACD/KOC (pH 7.4): 490.77
    Polar Surface Area: 105 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 339.4±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) =  13.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-016  (Modified Grain method)
    Subcooled liquid VP: 5.09E-013 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):  1.719e-009
       log Kow used: 13.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.93  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0418
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1177
   Biowin6 (MITI Non-Linear Model):   0.9478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6065
 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):  6.79E-011 Pa (5.09E-013 mm Hg)
  Log Koa (Koawin est  ): 25.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E+004 
       Octanol/air (Koa) model:  4.16E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1501 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.957E+006
      Log Koc:  6.471 

 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: 13.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+010  hours   (4.238E+008 days)
    Half-Life from Model Lake : 1.109E+011  hours   (4.623E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0926          11.6         1000       
   Water     1.77            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.43e+003 hr

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