ChemSpider 2D Image | 4-Methoxy-2H-chromen-2-one | C10H8O3

4-Methoxy-2H-chromen-2-one

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID461399

More details:






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

2H-1-Benzopyran-2-one, 4-methoxy- [ACD/Index Name]
4-Methoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methoxy-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD00017349 [MDL number]
1974-11-3 [RN]
2(1H)-Benzopyran-2-one, 4-methoxy
20280-81-3 [RN]
2H-1-Benzopyran-2-one,4-methoxy-
4 - Methoxycoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_005843 [DBID]
ZINC00057913 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13670
  • Gas Chromatography
    • Retention Index (Kovats):

      1540 (estimated with error: 89) NIST Spectra mainlib_341198
      1844 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 170 C; CAS no: 20280813; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Arruda, A.C.; Heinzen, V.E.F.; Yunes, R.A., Relationship between Kovats retention indices and molecular connectivity indices of tetralones, coumarins and structurally related compounds, J. Chromatogr., 630, 1993, 251-256.) NIST Spectra nist ri
    • Retention Index (Linear):

      1789.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 20280813; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 347.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 144.4±21.1 °C
Index of Refraction: 1.581
Molar Refractivity: 46.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.95
ACD/KOC (pH 5.5): 348.05
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.95
ACD/KOC (pH 7.4): 348.05
Polar Surface Area: 36 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 139.5±5.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000257  (Modified Grain method)
    Subcooled liquid VP: 0.000716 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):  1.184e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7441.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -4.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4905
   Biowin2 (Non-Linear Model)     :   0.7608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9414  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5727
   Biowin6 (MITI Non-Linear Model):   0.5762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2159
 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):  0.0955 Pa (0.000716 mm Hg)
  Log Koa (Koawin est  ): 5.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-005 
       Octanol/air (Koa) model:  5.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  4.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2597 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.037 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.4
      Log Koc:  1.405 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1206  hours   (50.26 days)
    Half-Life from Model Lake : 1.327E+004  hours   (552.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.263           1.83         1000       
   Water     45.5            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 348 hr




                    

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