ChemSpider 2D Image | Ethyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromene-2-carboxylate | C18H14O7

Ethyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID14594282

More details:






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

4H-1-Benzopyran-2-carboxylic acid, 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-, ethyl ester [ACD/Index Name]
5,7-Dihydroxy-3-(4-hydroxyphényl)-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
111790-01-3 [RN]
4H-1-BENZOPYRAN-2-CARBOXYLIC ACID,5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4-OXO-, ETHYL ESTER
4h-1-benzopyran-2-carboxylic acid,5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-,ethyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 596.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 221.0±23.6 °C
Index of Refraction: 1.678
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 55.56
ACD/KOC (pH 5.5): 586.15
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 30.31
Polar Surface Area: 113 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 226.7±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 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):  82.06
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.517E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -16.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2449
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6423
   Biowin6 (MITI Non-Linear Model):   0.4703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4101
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 19.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  7.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5567 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5763
      Log Koc:  3.761 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.718 (BCF = 5.223)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+015  hours   (6.26E+013 days)
    Half-Life from Model Lake : 1.639E+016  hours   (6.829E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)




                    

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