ChemSpider 2D Image | 7-Methyl-5-(2-oxo-2-phenylethoxy)-4-propyl-2H-chromen-2-one | C21H20O4

7-Methyl-5-(2-oxo-2-phenylethoxy)-4-propyl-2H-chromen-2-one

  • Molecular FormulaC21H20O4
  • Average mass336.381 Da
  • Monoisotopic mass336.136169 Da
  • ChemSpider ID611452

More details:

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

2H-1-Benzopyran-2-one, 7-methyl-5-(2-oxo-2-phenylethoxy)-4-propyl- [ACD/Index Name]
7-Methyl-5-(2-oxo-2-phenylethoxy)-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methyl-5-(2-oxo-2-phenylethoxy)-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthyl-5-(2-oxo-2-phényléthoxy)-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
307546-57-2 [RN]
7-methyl-5-(2-oxo-2-phenylethoxy)-4-propylchromen-2-one
7-Methyl-5-(2-oxo-2-phenyl-ethoxy)-4-propyl-chromen-2-one
7-methyl-5-phenacyloxy-4-propylchromen-2-one
AC1LDUB2
AC1Q2UUB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00082608 [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: 534.5±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: 235.3±30.2 °C
    Index of Refraction: 1.579
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1189.30
    ACD/KOC (pH 5.5): 5532.13
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1189.30
    ACD/KOC (pH 7.4): 5532.13
    Polar Surface Area: 53 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 285.4±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  1.05
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.300E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0831
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6219
   Biowin6 (MITI Non-Linear Model):   0.4754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1027
 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):  8.44E-006 Pa (6.33E-008 mm Hg)
  Log Koa (Koawin est  ): 11.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4991 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7026
      Log Koc:  3.847 

 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 = 1.934 (BCF = 85.89)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.1E+005  hours   (3.792E+004 days)
    Half-Life from Model Lake : 9.928E+006  hours   (4.137E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0337          1.16         1000       
   Water     13.8            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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