ChemSpider 2D Image | Ethyl 3-(5,7-diacetoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate | C19H20O8

Ethyl 3-(5,7-diacetoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

  • Molecular FormulaC19H20O8
  • Average mass376.357 Da
  • Monoisotopic mass376.115814 Da
  • ChemSpider ID320019

More details:

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

2H-1-Benzopyran-3-propanoic acid, 5,7-bis(acetyloxy)-4-methyl-2-oxo-, ethyl ester [ACD/Index Name]
3-(5,7-Diacétoxy-4-méthyl-2-oxo-2H-chromén-3-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(5,7-diacetoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate [ACD/IUPAC Name]
Ethyl-3-(5,7-diacetoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoat [German] [ACD/IUPAC Name]

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

NCI60_006659 [DBID]
NSC622618 [DBID]
ZINC01096768 [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: 531.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 233.0±30.2 °C
Index of Refraction: 1.529
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.64
ACD/KOC (pH 5.5): 755.28
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.64
ACD/KOC (pH 7.4): 755.28
Polar Surface Area: 105 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 298.9±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):  473.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  11.65
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-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:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2651
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9283  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2206  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1337
   Biowin6 (MITI Non-Linear Model):   0.9549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0923
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8979 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.924 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): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.893E+004
      Log Koc:  4.770 

 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 = 1.613 (BCF = 41.01)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+008  hours   (4.551E+006 days)
    Half-Life from Model Lake : 1.191E+009  hours   (4.964E+007 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       0.00165         0.294        1000       
   Water     17.3            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.29            3.24e+003    0          
     Persistence Time: 747 hr

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