ChemSpider 2D Image | [(8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid | C14H12O6

[(8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

  • Molecular FormulaC14H12O6
  • Average mass276.241 Da
  • Monoisotopic mass276.063385 Da
  • ChemSpider ID580467

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

[(8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid [ACD/IUPAC Name]
[(8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(8-acetyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
Acide [(8-acétyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétique [French] [ACD/IUPAC Name]
2-((8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid
2-(8-acetyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
22975-75-3 [RN]
AC1LDH9D
AGN-PC-0JUNKA
CHEMBL1602459
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-375/40806576 [DBID]
MLS000079356 [DBID]
SMR000036634 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 532.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 205.8±23.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 201.7±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  5040
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8036.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.195E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0016
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0129  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8010
   Biowin6 (MITI Non-Linear Model):   0.7359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5833
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4533 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+010  hours   (6.561E+008 days)
    Half-Life from Model Lake : 1.718E+011  hours   (7.157E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.28e-006       1.41         1000       
   Water     33.9            360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 615 hr

    Click to predict properties on the Chemicalize site


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