ChemSpider 2D Image | [(4-METHYL-2-OXOCHROMEN-6-YL)OXY]ACETIC ACID | C12H10O5

[(4-METHYL-2-OXOCHROMEN-6-YL)OXY]ACETIC ACID

  • Molecular FormulaC12H10O5
  • Average mass234.205 Da
  • Monoisotopic mass234.052826 Da
  • ChemSpider ID655072

More details:

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

[(4-Methyl-2-oxo-2H-chromen-6-yl)oxy]acetic acid [ACD/IUPAC Name]
[(4-Methyl-2-oxo-2H-chromen-6-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
[(4-METHYL-2-OXOCHROMEN-6-YL)OXY]ACETIC ACID
2-((4-Methyl-2-oxo-2H-chromen-6-yl)oxy)acetic acid
2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetic acid
95767-60-5 [RN]
Acetic acid, 2-[(4-methyl-2-oxo-2H-1-benzopyran-6-yl)oxy]- [ACD/Index Name]
Acide [(4-méthyl-2-oxo-2H-chromén-6-yl)oxy]acétique [French] [ACD/IUPAC Name]
2-(4-methyl-2-oxochromen-6-yl)oxyacetic acid
97692-58-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0012932.P001 [DBID]
CBMicro_012976 [DBID]
MLS000530566 [DBID]
SMR000135546 [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: 470.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 188.3±22.2 °C
    Index of Refraction: 1.589
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 170.2±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 3.61E-006 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):  4613
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2282.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -8.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0148
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1283  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8162
   Biowin6 (MITI Non-Linear Model):   0.8184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9593
 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):  0.000481 Pa (3.61E-006 mm Hg)
  Log Koa (Koawin est  ): 10.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  0.00445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1938 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 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): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.04
      Log Koc:  1.205 

 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: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.643E+007  hours   (1.101E+006 days)
    Half-Life from Model Lake : 2.883E+008  hours   (1.201E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000915        1.45         1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 639 hr

    Click to predict properties on the Chemicalize site


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