ChemSpider 2D Image | Ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate | C15H16O5

Ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID4508109

More details:






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

2H-1-Benzopyran-3-propanoic acid, 7-hydroxy-4-methyl-2-oxo-, ethyl ester [ACD/Index Name]
3-(7-Hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate [ACD/IUPAC Name]
Ethyl-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoat [German] [ACD/IUPAC Name]
[5969-19-7]
3-(7-hydroxy-2-keto-4-methyl-chromen-3-yl)propionic acid ethyl ester
3-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-propionic acid ethyl ester
5969-19-7 [RN]
AC1NRZS2
AGN-PC-0LQA87
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS150764 [DBID]
AIDS-150764 [DBID]
MLS000062603 [DBID]
NCI60_000346 [DBID]
NSC115527 [DBID]
NSC688809 [DBID]
SMR000071139 [DBID]
ZINC00091097 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 173.0±22.2 °C
Index of Refraction: 1.556
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.23
ACD/KOC (pH 5.5): 1071.85
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 98.25
ACD/KOC (pH 7.4): 875.90
Polar Surface Area: 73 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 222.1±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  349
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  775.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -9.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0802
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8156
   Biowin6 (MITI Non-Linear Model):   0.8345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8930
 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):  4.56E-005 Pa (3.42E-007 mm Hg)
  Log Koa (Koawin est  ): 12.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0658 
       Octanol/air (Koa) model:  0.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2573 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1174
      Log Koc:  3.070 

 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 = 1.341 (BCF = 21.9)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+008  hours   (5.443E+006 days)
    Half-Life from Model Lake : 1.425E+009  hours   (5.938E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000521        0.285        1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.162           3.24e+003    0          
     Persistence Time: 752 hr




                    

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