ChemSpider 2D Image | 2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]propanoic acid | C15H16O5

2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]propanoic acid

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID576968

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

2-((4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy)propanoic acid
2-(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yloxy)-propionic acid
2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propansäure [German] [ACD/IUPAC Name]
2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]propanoic acid
843621-27-2 [RN]
Acide 2-[(4-éthyl-7-méthyl-2-oxo-2H-chromén-5-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(4-ethyl-7-methyl-2-oxo-2H-1-benzopyran-5-yl)oxy]- [ACD/Index Name]
[843621-27-2] [RN]
2-(4-ethyl-2-keto-7-methyl-chromen-5-yl)oxypropionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000082872 [DBID]
SMR000043989 [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: 487.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 183.9±22.2 °C
    Index of Refraction: 1.559
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.40
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 221.0±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  2206
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5964 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.911E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -6.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5155
   Biowin2 (Non-Linear Model)     :   0.5935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0847  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.1819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3383
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 8.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  3.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.00291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.2640 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.350 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.589998 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     52.239 Min
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.29
      Log Koc:  1.090 

 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: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+005  hours   (7798 days)
    Half-Life from Model Lake : 2.042E+006  hours   (8.508E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0415          0.42         1000       
   Water     36.1            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 424 hr

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