ChemSpider 2D Image | [(4-Methyl-2-oxo-2H-chromen-6-yl)amino](oxo)acetic acid | C12H9NO5

[(4-Methyl-2-oxo-2H-chromen-6-yl)amino](oxo)acetic acid

  • Molecular FormulaC12H9NO5
  • Average mass247.204 Da
  • Monoisotopic mass247.048065 Da
  • ChemSpider ID158752

More details:

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

[(4-Methyl-2-oxo-2H-chromen-6-yl)amino](oxo)acetic acid [ACD/IUPAC Name]
[(4-Methyl-2-oxo-2H-chromen-6-yl)amino](oxo)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(4-methyl-2-oxo-2H-1-benzopyran-6-yl)amino]-2-oxo- [ACD/Index Name]
Acide [(4-méthyl-2-oxo-2H-chromén-6-yl)amino](oxo)acétique [French] [ACD/IUPAC Name]
2-[(4-methyl-2-oxochromen-6-yl)amino]-2-oxoacetic acid
75919-69-6 [RN]
Acetic acid, ((4-methyl-2-oxo-2H-1-benzopyran-6-yl)amino)oxo-

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

Cgp 13143 [DBID]
Cgp-13143 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 162.8±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.91E-008 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):  2.813e+004
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.446E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -13.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0869
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1035  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3110  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6595
   Biowin6 (MITI Non-Linear Model):   0.5656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1874
 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):  3.88E-006 Pa (2.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  9.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5288 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 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): 0.975 (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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+012  hours   (6.987E+010 days)
    Half-Life from Model Lake : 1.829E+013  hours   (7.622E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.61e-007       1.37         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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