ChemSpider 2D Image | {[3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid | C15H16O6

{[3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

  • Molecular FormulaC15H16O6
  • Average mass292.284 Da
  • Monoisotopic mass292.094696 Da
  • ChemSpider ID3562175

More details:

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

{[3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid [ACD/IUPAC Name]
{[3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
Acide {[3-(2-hydroxypropyl)-4-méthyl-2-oxo-2H-chromén-7-yl]oxy}acétique [French] [ACD/IUPAC Name]
{[3-(2-HYDROXYPROPYL)-4-METHYL-2-OXOCHROMEN-7-YL]OXY}ACETIC ACID
2-((3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid
2-[3-(2-hydroxypropyl)-4-methyl-2-oxochromen-7-yl]oxyacetic acid
2-[3-[(2R)-2-hydroxypropyl]-4-methyl-2-oxochromen-7-yl]oxyacetic acid
2-{[3-(2-HYDROXYPROPYL)-4-METHYL-2-OXO-2H-CHROMEN-7-YL]OXY}ACETIC ACID
354130-66-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 196.9±23.6 °C
    Index of Refraction: 1.575
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 220.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-012  (Modified Grain method)
    Subcooled liquid VP: 6.9E-010 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):  7159
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.754E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1459
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1599  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7975
   Biowin6 (MITI Non-Linear Model):   0.7602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9462
 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):  9.2E-008 Pa (6.9E-010 mm Hg)
  Log Koa (Koawin est  ): 14.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0875 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.732 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): 0.999 (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: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.918E+011  hours   (1.216E+010 days)
    Half-Life from Model Lake : 3.184E+012  hours   (1.326E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  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       0.000126        0.285        1000       
   Water     30.5            360          1000       
   Soil      69.4            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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