ChemSpider 2D Image | 5,5'-(Phenylmethylene)bis(2,2-dimethyl-1,3-dioxane-4,6-dione) | C19H20O8

5,5'-(Phenylmethylene)bis(2,2-dimethyl-1,3-dioxane-4,6-dione)

  • Molecular FormulaC19H20O8
  • Average mass376.357 Da
  • Monoisotopic mass376.115814 Da
  • ChemSpider ID3247980

More details:

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

1,3-Dioxane-4,6-dione, 5,5'-(phenylmethylene)bis[2,2-dimethyl- [ACD/Index Name]
5,5'-(Phenylmethylen)bis(2,2-dimethyl-1,3-dioxan-4,6-dion) [German] [ACD/IUPAC Name]
5,5'-(Phenylmethylene)bis(2,2-dimethyl-1,3-dioxane-4,6-dione) [ACD/IUPAC Name]
5,5'-(Phénylméthylène)bis(2,2-diméthyl-1,3-dioxane-4,6-dione) [French] [ACD/IUPAC Name]
5-[(2,2-dimethyl-4,6-dioxo(1,3-dioxan-5-yl))phenylmethyl]-2,2-dimethyl-1,3-dio xane-4,6-dione
66788-66-7 [RN]

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

ZINC03165853 [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: 678.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 297.1±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.03
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.03
Polar Surface Area: 105 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 291.5±3.0 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) =  11.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-013  (Modified Grain method)
    Subcooled liquid VP: 8.65E-011 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):  1.146e-006
       log Kow used: 11.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.21  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0800
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1605
   Biowin6 (MITI Non-Linear Model):   0.9491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2753
 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):  1.15E-008 Pa (8.65E-011 mm Hg)
  Log Koa (Koawin est  ): 22.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  8.47E+009 
   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 =   8.6887 E-12 cm3/molecule-sec
      Half-Life =     1.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.772 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    :  4.523E+004
      Log Koc:  4.655 

 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: 11.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.877E+009  hours   (4.115E+008 days)
    Half-Life from Model Lake : 1.077E+011  hours   (4.49E+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       0.00625         29.5         1000       
   Water     1.59            900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  58.5            8.1e+003     0          
     Persistence Time: 4.07e+003 hr

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