ChemSpider 2D Image | 3,4-Dimethyl-2-oxo-2H-chromene-5,7-diyl diacetate | C15H14O6

3,4-Dimethyl-2-oxo-2H-chromene-5,7-diyl diacetate

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID844077

More details:

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

2H-1-Benzopyran-2-one, 5,7-bis(acetyloxy)-3,4-dimethyl- [ACD/Index Name]
3,4-Dimethyl-2-oxo-2H-chromen-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
3,4-Dimethyl-2-oxo-2H-chromene-5,7-diyl diacetate [ACD/IUPAC Name]
Diacétate de 3,4-diméthyl-2-oxo-2H-chromène-5,7-diyle [French] [ACD/IUPAC Name]
Acetic acid 7-acetoxy-3,4-dimethyl-2-oxo-2H-chromen-5-yl ester

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

ZINC00615072 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 199.5±28.8 °C
Index of Refraction: 1.542
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.89
ACD/KOC (pH 5.5): 478.22
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.89
ACD/KOC (pH 7.4): 478.22
Polar Surface Area: 79 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 228.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 7.72E-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):  106.4
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.092E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -6.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1319
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9783  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1158  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8979
   Biowin6 (MITI Non-Linear Model):   0.8584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8425
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00103 Pa (7.72E-006 mm Hg)
  Log Koa (Koawin est  ): 9.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.000735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0952 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.0555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8673 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1627
      Log Koc:  3.211 

 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 = 1.210 (BCF = 16.23)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.038E+005  hours   (1.683E+004 days)
    Half-Life from Model Lake : 4.406E+006  hours   (1.836E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0194          0.295        1000       
   Water     24.1            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 529 hr

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