ChemSpider 2D Image | 3,3,5-Trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl pivalate | C19H24O4

3,3,5-Trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl pivalate

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID474738

More details:






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

3,3,5-Trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl pivalate [ACD/IUPAC Name]
3,3,5-Trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 3,3,5-triméthyl-6-oxo-2-phényl-3,6-dihydro-2H-pyran-4-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (5,6-dihydro-3,5,5-trimethyl-2-oxo-6-phenyl-2H-pyran-4-yl) ester
Propanoic acid, 2,2-dimethyl-, 3,6-dihydro-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl ester [ACD/Index Name]
(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate
2,2-Dimethyl-propionic acid 3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl ester
3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 2,2-dimethylpropanoate
3,5,5-trimethyl-2-oxo-6-phenyl-5H-6-hydropyran-4-yl 2,2-dimethylpropanoate
361468-02-2 [RN]

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

A2402/0101743 [DBID]
EU-0019197 [DBID]
MLS000666577 [DBID]
SMR000268896 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 435.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 213.7±27.1 °C
Index of Refraction: 1.530
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 736.22
ACD/KOC (pH 5.5): 3924.71
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 736.22
ACD/KOC (pH 7.4): 3924.71
Polar Surface Area: 53 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 284.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  3.911
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -4.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7055
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6274
   Biowin6 (MITI Non-Linear Model):   0.5154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1920
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 8.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  9.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.00723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9163 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4111
      Log Koc:  3.614 

 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 = 2.366 (BCF = 232.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1655  hours   (68.95 days)
    Half-Life from Model Lake :  1.82E+004  hours   (758.4 days)

 Removal In Wastewater Treatment:
    Total removal:              29.18  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.165           4.38         1000       
   Water     16.6            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.73            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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