ChemSpider 2D Image | {[3-(Carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}(phenyl)acetic acid | C20H16O7

{[3-(Carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}(phenyl)acetic acid

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID2227232

More details:






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

{[3-(Carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}(phenyl)acetic acid [ACD/IUPAC Name]
{[3-(Carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}(phenyl)essigsäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-(carboxyphenylmethoxy)-4-methyl-2-oxo- [ACD/Index Name]
Acide {[3-(carboxyméthyl)-4-méthyl-2-oxo-2H-chromén-7-yl]oxy}(phényl)acétique [French] [ACD/IUPAC Name]
(3-Carboxymethyl-4-methyl-2-oxo-2H-chromen-7-yloxy)-phenyl-acetic acid
{[3-(CARBOXYMETHYL)-4-METHYL-2-OXOCHROMEN-7-YL]OXY}(PHENYL)ACETIC ACID
2-((3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl)oxy)-2-phenylacetic acid
2-[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]oxy-2-phenylacetic acid
2-[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yloxy]-2-phenylacetic acid
2-{[3-(CARBOXYMETHYL)-4-METHYL-2-OXO-2H-CHROMEN-7-YL]OXY}-2-PHENYLACETIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 224.9±25.0 °C
Index of Refraction: 1.626
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 261.9±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  144.1
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1517
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2185  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3984  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6234
   Biowin6 (MITI Non-Linear Model):   0.4019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9937
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  3.27E+004 
   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 =  74.7286 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.718 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5750
      Log Koc:  3.760 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+013  hours   (1.468E+012 days)
    Half-Life from Model Lake : 3.843E+014  hours   (1.601E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       4.98e-006       0.284        1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 733 hr




                    

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