ChemSpider 2D Image | 3,3,5,5-Tetramethyl-6-(4-methyl-benzoyl)-dihydro-pyran-2,4-dione | C17H20O4

3,3,5,5-Tetramethyl-6-(4-methyl-benzoyl)-dihydro-pyran-2,4-dione

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID501522

More details:

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

2H-Pyran-2,4(3H)-dione, dihydro-3,3,5,5-tetramethyl-6-(4-methylbenzoyl)- [ACD/Index Name]
3,3,5,5-Tetramethyl-6-(4-methylbenzoyl)dihydro-2H-pyran-2,4(3H)-dion [German] [ACD/IUPAC Name]
3,3,5,5-Tetramethyl-6-(4-methylbenzoyl)dihydro-2H-pyran-2,4(3H)-dione [ACD/IUPAC Name]
3,3,5,5-Tétraméthyl-6-(4-méthylbenzoyl)dihydro-2H-pyrane-2,4(3H)-dione [French] [ACD/IUPAC Name]
3,3,5,5-Tetramethyl-6-(4-methyl-benzoyl)-dihydro-pyran-2,4-dione
3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione
3,3,5,5-tetramethyl-6-[(4-methylphenyl)carbonyl]-3H-5,6-dihydropyran-2,4-dione
3,3,5,5-tetramethyl-6-[(4-methylphenyl)carbonyl]dihydro-2H-pyran-2,4(3H)-dione
373643-96-0 [RN]
6-(4-methylbenzoyl)-3,3,5,5-tetramethyl-2,3,5,6-tetrahydropyran-2,4-dione

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

A2773/0117439 [DBID]
EU-0077341 [DBID]
MLS000534094 [DBID]
SMR000141532 [DBID]
TimTec1_005851 [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: 455.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 201.5±28.8 °C
Index of Refraction: 1.511
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.01
ACD/KOC (pH 5.5): 588.84
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.01
ACD/KOC (pH 7.4): 588.84
Polar Surface Area: 60 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 260.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  39.31
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.349E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4849
   Biowin2 (Non-Linear Model)     :   0.3140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1581  (months      )
   Biowin4 (Primary Survey Model) :   3.2408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6572
   Biowin6 (MITI Non-Linear Model):   0.4622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4766
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.0357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9770 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.87
      Log Koc:  1.913 

 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 = 0.770 (BCF = 5.892)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.918E+006  hours   (2.466E+005 days)
    Half-Life from Model Lake : 6.456E+007  hours   (2.69E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.00126         16.1         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.269           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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