ChemSpider 2D Image | 5-Ethyl-3,3-dimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl benzoate | C22H22O4

5-Ethyl-3,3-dimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl benzoate

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID2167679

More details:

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

2H-Pyran-2-one, 4-(benzoyloxy)-3-ethyl-5,6-dihydro-5,5-dimethyl-6-phenyl- [ACD/Index Name]
5-Ethyl-3,3-dimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl benzoate [ACD/IUPAC Name]
5-Ethyl-3,3-dimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 5-éthyl-3,3-diméthyl-6-oxo-2-phényl-3,6-dihydro-2H-pyran-4-yle [French] [ACD/IUPAC Name]
(5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate
381181-30-2 [RN]
3-ethyl-5,5-dimethyl-2-oxo-6-phenyl-5H-6-hydropyran-4-yl benzoate
Benzoic acid 5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl ester

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

A2402/0101746 [DBID]
EU-0007455 [DBID]
MLS000533990 [DBID]
SMR000141426 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 490.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 245.2±27.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 98.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5538.41
    ACD/KOC (pH 5.5): 16638.24
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5538.41
    ACD/KOC (pH 7.4): 16638.24
    Polar Surface Area: 53 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 294.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  0.7767
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -5.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0013
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5478
   Biowin6 (MITI Non-Linear Model):   0.4140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1480
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 10.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.00316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1572 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.559 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): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.205E+004
      Log Koc:  4.624 

 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 = 2.816 (BCF = 654.2)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+004  hours   (646 days)
    Half-Life from Model Lake : 1.693E+005  hours   (7054 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.123           4.22         1000       
   Water     13.7            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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