ChemSpider 2D Image | [7-(Carboxymethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]acetic acid | C15H14O7

[7-(Carboxymethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]acetic acid

  • Molecular FormulaC15H14O7
  • Average mass306.267 Da
  • Monoisotopic mass306.073944 Da
  • ChemSpider ID793476

More details:

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

[7-(Carboxymethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]acetic acid [ACD/IUPAC Name]
[7-(Carboxymethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]essigsäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-(carboxymethoxy)-4,8-dimethyl-2-oxo- [ACD/Index Name]
Acide [7-(carboxyméthoxy)-4,8-diméthyl-2-oxo-2H-chromén-3-yl]acétique [French] [ACD/IUPAC Name]
(7-Carboxymethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-acetic acid
2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yloxy]acetic acid
2-[7-(carboxymethoxy)-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
708239-56-9 [RN]
AC1LINFE
AGN-PC-0JXWP6
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 573.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 217.2±23.6 °C
    Index of Refraction: 1.589
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): -2.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 110 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 216.7±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-009 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):  2876
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  390.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.710E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -13.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1079
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2588  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4145  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8594
   Biowin6 (MITI Non-Linear Model):   0.7591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 14.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3455 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.7
      Log Koc:  2.401 

 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: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.35E+012  hours   (9.792E+010 days)
    Half-Life from Model Lake : 2.564E+013  hours   (1.068E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.17e-006       0.286        1000       
   Water     30              208          1000       
   Soil      70              416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 406 hr

    Click to predict properties on the Chemicalize site


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