ChemSpider 2D Image | Oxane-2,4-dione, 6-(4-methoxyphenyl)-3,3,5,5-tetramethyl- | C16H20O4

Oxane-2,4-dione, 6-(4-methoxyphenyl)-3,3,5,5-tetramethyl-

  • Molecular FormulaC16H20O4
  • Average mass276.328 Da
  • Monoisotopic mass276.136169 Da
  • ChemSpider ID479035

More details:

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

2H-Pyran-2,4(3H)-dione, dihydro-6-(4-methoxyphenyl)-3,3,5,5-tetramethyl- [ACD/Index Name]
6-(4-Methoxyphenyl)-3,3,5,5-tetramethyldihydro-2H-pyran-2,4(3H)-dion [German] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)-3,3,5,5-tetramethyldihydro-2H-pyran-2,4(3H)-dione [ACD/IUPAC Name]
6-(4-Méthoxyphényl)-3,3,5,5-tétraméthyldihydro-2H-pyrane-2,4(3H)-dione [French] [ACD/IUPAC Name]
6-(4-Methoxy-phenyl)-3,3,5,5-tetramethyl-dihydro-pyran-2,4-dione
Oxane-2,4-dione, 6-(4-methoxyphenyl)-3,3,5,5-tetramethyl-
6-(4-methoxyphenyl)-3,3,5,5-tetramethyl-3H-5,6-dihydropyran-2,4-dione
6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
75959-46-5 [RN]

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

A2304/0097135 [DBID]
BAS 01355773 [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: 429.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 190.1±28.8 °C
Index of Refraction: 1.496
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.02
ACD/KOC (pH 5.5): 368.52
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.02
ACD/KOC (pH 7.4): 368.52
Polar Surface Area: 53 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 255.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-007  (Modified Grain method)
    Subcooled liquid VP: 7.26E-006 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):  20.97
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.352E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5610
   Biowin2 (Non-Linear Model)     :   0.8195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.4260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7072
   Biowin6 (MITI Non-Linear Model):   0.6875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6209
 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):  0.000968 Pa (7.26E-006 mm Hg)
  Log Koa (Koawin est  ): 10.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9342 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.7
      Log Koc:  2.320 

 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 = 1.918 (BCF = 82.88)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+006  hours   (5.253E+004 days)
    Half-Life from Model Lake : 1.375E+007  hours   (5.731E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00414         6.27         1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.637           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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