ChemSpider 2D Image | (2E)-3-(6-Methoxy-4-oxo-4H-chromen-3-yl)acrylic acid | C13H10O5

(2E)-3-(6-Methoxy-4-oxo-4H-chromen-3-yl)acrylic acid

  • Molecular FormulaC13H10O5
  • Average mass246.215 Da
  • Monoisotopic mass246.052826 Da
  • ChemSpider ID792502

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(6-Methoxy-4-oxo-4H-chromen-3-yl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(6-Methoxy-4-oxo-4H-chromen-3-yl)acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(6-methoxy-4-oxo-4H-1-benzopyran-3-yl)-, (2E)- [ACD/Index Name]
Acide (2E)-3-(6-méthoxy-4-oxo-4H-chromén-3-yl)acrylique [French] [ACD/IUPAC Name]
(2E)-3-(6-METHOXY-4-OXO-4H-CHROMEN-3-YL)PROP-2-ENOIC ACID
(2E)-3-(6-METHOXY-4-OXOCHROMEN-3-YL)PROP-2-ENOIC ACID
(E)-3-(6-methoxy-4-oxo-4H-chromen-3-yl)acrylic acid
(E)-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enoic acid
42059-66-5 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 423.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 165.1±22.2 °C
    Index of Refraction: 1.675
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.39
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 70.0±3.0 dyne/cm
    Molar Volume: 169.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  1462
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.255E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9737
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8809  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7126
   Biowin6 (MITI Non-Linear Model):   0.6216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4006
 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):  0.000685 Pa (5.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5812 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.050000 E-17 cm3/molecule-sec
      Half-Life =     0.283 Days (at 7E11 mol/cm3)
      Half-Life =      6.791 Hrs
   Fraction sorbed to airborne particulates (phi): 0.198 (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: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.258E+009  hours   (1.357E+008 days)
    Half-Life from Model Lake : 3.554E+010  hours   (1.481E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       6.61e-006       3.23         1000       
   Water     23.9            360          1000       
   Soil      76              720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 698 hr

    Click to predict properties on the Chemicalize site


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