ChemSpider 2D Image | (7-METHYL-2-OXOCHROMEN-4-YL)ACETIC ACID | C12H10O4

(7-METHYL-2-OXOCHROMEN-4-YL)ACETIC ACID

  • Molecular FormulaC12H10O4
  • Average mass218.205 Da
  • Monoisotopic mass218.057907 Da
  • ChemSpider ID328565

More details:

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

(7-Methyl-2-oxo-2H-chromen-4-yl)acetic acid [ACD/IUPAC Name]
(7-Methyl-2-oxo-2H-chromen-4-yl)essigsäure [German] [ACD/IUPAC Name]
(7-METHYL-2-OXOCHROMEN-4-YL)ACETIC ACID
2-(7-methyl-2-oxo-2H-chromen-4-yl)acetic acid
2H-1-Benzopyran-4-acetic acid, 7-methyl-2-oxo- [ACD/Index Name]
50402-83-0 [RN]
Acide (7-méthyl-2-oxo-2H-chromén-4-yl)acétique [French] [ACD/IUPAC Name]
MFCD00458353 [MDL number]
(7-Methyl-2-oxo-2H-chromen-4-yl)-acetic acid
2-(7-methyl-2-oxochromen-4-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS033858 [DBID]
AIDS-033858 [DBID]
CBDivE_000106 [DBID]
EU-0000124 [DBID]
IFLab1_004856 [DBID]
NCI60_014489 [DBID]
NSC642904 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 448.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 180.5±22.2 °C
    Index of Refraction: 1.594
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.02
    ACD/LogD (pH 7.4): -1.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 163.6±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-007  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  2246
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -8.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1469  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0789  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7096
   Biowin6 (MITI Non-Linear Model):   0.7176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4891
 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):  0.000949 Pa (7.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.00486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.28 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7071 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.497 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): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.23
      Log Koc:  1.582 

 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: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.674E+006  hours   (4.031E+005 days)
    Half-Life from Model Lake : 1.055E+008  hours   (4.397E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.00198         1.56         1000       
   Water     24.5            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 689 hr

    Click to predict properties on the Chemicalize site


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