ChemSpider 2D Image | (6S)-6-(3,4-Dimethoxyphenyl)-5,5,6-trimethyldihydro-2H-pyran-2,4(3H)-dione | C16H20O5

(6S)-6-(3,4-Dimethoxyphenyl)-5,5,6-trimethyldihydro-2H-pyran-2,4(3H)-dione

  • Molecular FormulaC16H20O5
  • Average mass292.327 Da
  • Monoisotopic mass292.131073 Da
  • ChemSpider ID791530

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-6-(3,4-Dimethoxyphenyl)-5,5,6-trimethyldihydro-2H-pyran-2,4(3H)-dion [German] [ACD/IUPAC Name]
(6S)-6-(3,4-Dimethoxyphenyl)-5,5,6-trimethyldihydro-2H-pyran-2,4(3H)-dione [ACD/IUPAC Name]
(6S)-6-(3,4-Diméthoxyphényl)-5,5,6-triméthyldihydro-2H-pyrane-2,4(3H)-dione [French] [ACD/IUPAC Name]
2H-Pyran-2,4(3H)-dione, 6-(3,4-dimethoxyphenyl)dihydro-5,5,6-trimethyl-, (6S)- [ACD/Index Name]

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

ZINC04029040 [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: 449.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 245.7±16.7 °C
Index of Refraction: 1.503
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.28
ACD/KOC (pH 5.5): 244.98
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.25
ACD/KOC (pH 7.4): 244.61
Polar Surface Area: 62 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 259.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  90.88
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.841E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -8.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6853
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1304  (months      )
   Biowin4 (Primary Survey Model) :   3.4801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8760
   Biowin6 (MITI Non-Linear Model):   0.8181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5005
 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):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.0619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0852 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.07
      Log Koc:  1.969 

 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 = 1.261 (BCF = 18.25)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.91E+007  hours   (1.212E+006 days)
    Half-Life from Model Lake : 3.175E+008  hours   (1.323E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000258        5.82         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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