ChemSpider 2D Image | 3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-tert-butylbenzoate | C27H24O5

3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-tert-butylbenzoate

  • Molecular FormulaC27H24O5
  • Average mass428.477 Da
  • Monoisotopic mass428.162384 Da
  • ChemSpider ID1278405

More details:

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

3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-tert-butylbenzoate
3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)benzoate de 3-(2-méthoxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-, 3-(2-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 4-tert-butylbenzoate
3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-(tert-butyl)benzoate
3-(2-methoxyphenyl)-4-oxochromen-7-yl 4-(tert-butyl)benzoate
303121-56-4 [RN]

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

ZINC01780165 [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: 591.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.7±18.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 120.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24122.56
    ACD/KOC (pH 5.5): 47700.62
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24122.56
    ACD/KOC (pH 7.4): 47700.62
    Polar Surface Area: 62 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 353.4±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-009 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):  0.01157
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034568 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 :   6.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -8.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3252
   Biowin2 (Non-Linear Model)     :   0.0868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0911  (months      )
   Biowin4 (Primary Survey Model) :   3.3502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1732
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.9708 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.085000 E-17 cm3/molecule-sec
      Half-Life =     0.371 Days (at 7E11 mol/cm3)
      Half-Life =      8.915 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+004
      Log Koc:  4.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     338.285  days   
  Kb Half-Life at pH 7:       9.262  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.029 (BCF = 1.07e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.759E+007  hours   (7.329E+005 days)
    Half-Life from Model Lake : 1.919E+008  hours   (7.995E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.00998         1.03         1000       
   Water     2.53            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  59.8            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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