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ChemSpider 2D Image | MFCD02059009 | C19H16O5

MFCD02059009

  • Molecular FormulaC19H16O5
  • Average mass324.327 Da
  • Monoisotopic mass324.099762 Da
  • ChemSpider ID746827

More details:

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

4-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXYMETHYL)-BENZOIC ACID METHYL ESTER
4-{[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoat [German] [ACD/IUPAC Name]
MFCD02059009
313470-94-9 [RN]
methyl 4-(((4-methyl-2-oxo-2H-chromen-7-yl)oxy)methyl)benzoate
methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
methyl 4-[(4-methyl-2-oxochromen-7-yloxy)methyl]benzoate
More...

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

BIM-0030286.P001 [DBID]
CBMicro_030391 [DBID]
CDS1_004727 [DBID]
DivK1c_005767 [DBID]
ZINC00406886 [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: 514.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 228.2±30.2 °C
    Index of Refraction: 1.594
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 364.76
    ACD/KOC (pH 5.5): 2374.04
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.76
    ACD/KOC (pH 7.4): 2374.04
    Polar Surface Area: 62 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 257.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-009  (Modified Grain method)
    Subcooled liquid VP: 2.54E-007 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):  90.63
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -6.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5941
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8280  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4389
   Biowin6 (MITI Non-Linear Model):   0.1760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0802
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 8.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  6.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.00549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.3241 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.3
      Log Koc:  2.672 

 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 = 1.093 (BCF = 12.39)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.669E+004  hours   (2362 days)
    Half-Life from Model Lake : 6.186E+005  hours   (2.577E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.077           0.768        1000       
   Water     27.9            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 453 hr

    Click to predict properties on the Chemicalize site


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