ChemSpider 2D Image | MFCD02080320 | C20H18O5

MFCD02080320

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID611531

More details:

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

[(2-Oxo-4-phényl-2H-chromén-7-yl)oxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-, 1-methylethyl ester [ACD/Index Name]
ISOPROPYL ((2-OXO-4-PHENYL-2H-CHROMEN-7-YL)OXY)ACETATE
Isopropyl [(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Isopropyl-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD02080320
(2-Oxo-4-phenyl-2H-chromen-7-yloxy)-acetic acid isopropyl ester
307547-13-3 [RN]
AC1LDUHN
AC1Q1QIW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0001632.P001 [DBID]
CBMicro_001897 [DBID]
ZINC00082770 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 496.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 218.7±28.8 °C
    Index of Refraction: 1.582
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 693.61
    ACD/KOC (pH 5.5): 3760.72
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 693.61
    ACD/KOC (pH 7.4): 3760.72
    Polar Surface Area: 62 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 273.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  19.77
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.512E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1948
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6597
   Biowin6 (MITI Non-Linear Model):   0.5819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4400
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3036 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5706
      Log Koc:  3.756 

 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 = 1.614 (BCF = 41.09)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.969E+006  hours   (8.204E+004 days)
    Half-Life from Model Lake : 2.148E+007  hours   (8.949E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0181          0.875        1000       
   Water     15.8            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.361           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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