ChemSpider 2D Image | 4-Butyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-one | C22H22O4

4-Butyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID2985621

More details:

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

2H-1-Benzopyran-2-one, 4-butyl-7-(1-methyl-2-oxo-2-phenylethoxy)- [ACD/Index Name]
4-Butyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-7-[(1-oxo-1-phényl-2-propanyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
374767-05-2 [RN]
4-butyl-7-(1-methyl-2-oxo-2-phenylethoxy)chromen-2-one
4-Butyl-7-(1-methyl-2-oxo-2-phenyl-ethoxy)-chromen-2-one
4-butyl-7-(1-oxo-1-phenylpropan-2-yl)oxychromen-2-one
4-butyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
4-BUTYL-7-[(1-OXO-1-PHENYLPROPAN-2-YL)OXY]CHROMEN-2-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 534.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 234.1±30.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1975.22
    ACD/KOC (pH 5.5): 7954.23
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1975.22
    ACD/KOC (pH 7.4): 7954.23
    Polar Surface Area: 53 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 302.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.4246
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.752E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1302
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4967
   Biowin6 (MITI Non-Linear Model):   0.3163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3895
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 11.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3270 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.935 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): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+004
      Log Koc:  4.113 

 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 = 2.212 (BCF = 163)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+005  hours   (2.416E+004 days)
    Half-Life from Model Lake : 6.326E+006  hours   (2.636E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0921          1.33         1000       
   Water     18.3            360          1000       
   Soil      65.7            720          1000       
   Sediment  15.8            3.24e+003    0          
     Persistence Time: 589 hr

    Click to predict properties on the Chemicalize site


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