ChemSpider 2D Image | 4-Methoxyphenyl 2-oxo-2H-chromene-3-carboxylate | C17H12O5

4-Methoxyphenyl 2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC17H12O5
  • Average mass296.274 Da
  • Monoisotopic mass296.068481 Da
  • ChemSpider ID520978

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, 4-methoxyphenyl ester [ACD/Index Name]
2-Oxo-2H-chromène-3-carboxylate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
2-Oxo-2H-chromene-3-carboxylic acid 4-methoxy-phenyl ester
4-Methoxyphenyl 2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
4-Methoxyphenyl-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
Coumarin-3-carboxylic acid, 4-methoxyphenyl ester
(4-methoxyphenyl) 2-oxochromene-3-carboxylate
294873-97-5 [RN]
4-methoxyphenyl 2-oxochromene-3-carboxylate
MFCD00822720

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

A1035/0048496 [DBID]
BAS 00518762 [DBID]
EU-0041441 [DBID]
IFLab1_003380 [DBID]
ZINC00050820 [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: 507.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 227.5±30.2 °C
Index of Refraction: 1.612
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.93
ACD/KOC (pH 5.5): 1538.22
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.93
ACD/KOC (pH 7.4): 1538.22
Polar Surface Area: 62 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 222.2±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  113.5
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.862E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0868
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7667  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7857
   Biowin6 (MITI Non-Linear Model):   0.7679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4413
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 10.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.00678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1605 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1085
      Log Koc:  3.035 

 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 = 1.154 (BCF = 14.24)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.42E+006  hours   (1.842E+005 days)
    Half-Life from Model Lake : 4.822E+007  hours   (2.009E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00972         5.26         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 738 hr

Click to predict properties on the Chemicalize site


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