ChemSpider 2D Image | MFCD02079600 | C19H16O5

MFCD02079600

  • Molecular FormulaC19H16O5
  • Average mass324.327 Da
  • Monoisotopic mass324.099762 Da
  • ChemSpider ID1692507

More details:






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

(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid benzyl ester
[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétate de benzyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, phenylmethyl ester [ACD/Index Name]
BENZYL ((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)ACETATE
Benzyl [(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Benzyl-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD02079600
benzyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
phenylmethyl 2-(4-methyl-2-oxochromen-7-yloxy)acetate

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

BAS 03108635 [DBID]
BIM-0030281.P001 [DBID]
CBMicro_030387 [DBID]
CDS1_004723 [DBID]
DivK1c_005763 [DBID]
ZINC02935246 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 221.9±30.2 °C
Index of Refraction: 1.592
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.08
ACD/KOC (pH 5.5): 1328.39
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.08
ACD/KOC (pH 7.4): 1328.39
Polar Surface Area: 62 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 256.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  11.25
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -7.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2015
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6960
   Biowin6 (MITI Non-Linear Model):   0.6663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6781
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.0168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5073 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3451
      Log Koc:  3.538 

 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 = 1.910 (BCF = 81.25)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.202E+006  hours   (5.01E+004 days)
    Half-Life from Model Lake : 1.312E+007  hours   (5.465E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0242          1.37         1000       
   Water     14.4            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.803           8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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