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Search term: MF = 'C_{24}H_{24}O_{6}'
ChemSpider 2D Image | Propyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate | C24H24O6

Propyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

  • Molecular FormulaC24H24O6
  • Average mass408.444 Da
  • Monoisotopic mass408.157288 Da
  • ChemSpider ID1391190

More details:

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

4-({2-Méthyl-7-[(2-méthyl-2-propén-1-yl)oxy]-4-oxo-4H-chromén-3-yl}oxy)benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-1-benzopyran-3-yl]oxy]-, propyl ester [ACD/Index Name]
Propyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate [ACD/IUPAC Name]
propyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
Propyl-4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoat [German] [ACD/IUPAC Name]
4-[2-Methyl-7-(2-methyl-allyloxy)-4-oxo-4H-chromen-3-yloxy]-benzoic acid propyl ester
859138-67-3 [RN]
propyl 4-((2-methyl-7-((2-methylallyl)oxy)-4-oxo-4H-chromen-3-yl)oxy)benzoate
PROPYL 4-({2-METHYL-7-[(2-METHYLPROP-2-EN-1-YL)OXY]-4-OXOCHROMEN-3-YL}OXY)BENZOATE
propyl 4-[2-methyl-7-(2-methylprop-2-enyloxy)-4-oxochromen-3-yloxy]benzoate

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

ZINC02107616 [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: 537.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 232.2±30.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.06
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 8223.17
    ACD/KOC (pH 5.5): 22078.80
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 8223.17
    ACD/KOC (pH 7.4): 22078.80
    Polar Surface Area: 71 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 341.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.02581
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011294 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -7.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1298
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2399  (months      )
   Biowin4 (Primary Survey Model) :   3.6965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7635
   Biowin6 (MITI Non-Linear Model):   0.5564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1743
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 13.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.0236 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.754 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    29.637501 E-17 cm3/molecule-sec
      Half-Life =     0.039 Days (at 7E11 mol/cm3)
      Half-Life =     55.681 Min
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.685E+004
      Log Koc:  4.429 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.363E-002  L/mol-sec
  Kb Half-Life at pH 8:     238.552  days   
  Kb Half-Life at pH 7:       6.531  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.988 (BCF = 972.5)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+006  hours   (1.16E+005 days)
    Half-Life from Model Lake : 3.037E+007  hours   (1.266E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0055          0.446        1000       
   Water     3.41            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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