ChemSpider 2D Image | Methyl [(2-oxo-2H-chromen-7-yl)oxy]acetate | C12H10O5

Methyl [(2-oxo-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC12H10O5
  • Average mass234.205 Da
  • Monoisotopic mass234.052826 Da
  • ChemSpider ID764187

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

[(2-Oxo-2H-chromén-7-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
24416-76-0 [RN]
Methyl ((2-oxo-2H-chromen-7-yl)oxy)acetate
methyl 2-((2-oxo-2H-chromen-7-yl)oxy)acetate
methyl 2-(2-oxochromen-7-yl)oxyacetate
METHYL 2-[(2-OXO-2H-CHROMEN-7-YL)OXY]ACETATE
METHYL 2-[(2-OXOCHROMEN-7-YL)OXY]ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0001909.P001 [DBID]
CBMicro_001832 [DBID]
ZINC00443450 [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: 397.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 179.7±27.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.30
    ACD/KOC (pH 5.5): 171.77
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.30
    ACD/KOC (pH 7.4): 171.77
    Polar Surface Area: 62 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 177.6±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-006  (Modified Grain method)
    Subcooled liquid VP: 4.13E-005 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):  3104
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.696E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -6.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1163
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9039  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9849
   Biowin6 (MITI Non-Linear Model):   0.9451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8709
 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):  0.00551 Pa (4.13E-005 mm Hg)
  Log Koa (Koawin est  ): 7.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000545 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  0.000935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1145 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.762 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.9
      Log Koc:  1.715 

 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 = 0.173 (BCF = 1.491)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+005  hours   (5387 days)
    Half-Life from Model Lake : 1.411E+006  hours   (5.878E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.124           4.78         1000       
   Water     35.2            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 542 hr

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