ChemSpider 2D Image | MFCD03936324 | C23H24O5

MFCD03936324

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID1770403

More details:

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

[(3-Benzyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétate de butyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-methyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl]oxy]-, butyl ester [ACD/Index Name]
BUTYL ((3-BENZYL-4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)ACETATE
Butyl [(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Butyl-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD03936324
(3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid butyl ester
butyl 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetate
butyl 2-[4-methyl-2-oxo-3-benzylchromen-7-yloxy]acetate

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

ZINC03253107 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 234.3±30.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3020.08
    ACD/KOC (pH 5.5): 10779.33
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3020.08
    ACD/KOC (pH 7.4): 10779.33
    Polar Surface Area: 62 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 321.4±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  0.09694
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.849E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3379
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8262  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6716
   Biowin6 (MITI Non-Linear Model):   0.5869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3178
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 12.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  0.481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5992 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.829E+004
      Log Koc:  4.583 

 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 = 3.466 (BCF = 2922)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+005  hours   (1.482E+004 days)
    Half-Life from Model Lake : 3.881E+006  hours   (1.617E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0193          0.285        1000       
   Water     13.5            360          1000       
   Soil      50.4            720          1000       
   Sediment  36              3.24e+003    0          
     Persistence Time: 696 hr

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