ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl 4-tert-butylbenzoate | C21H20O4

4-Methyl-2-oxo-2H-chromen-7-yl 4-tert-butylbenzoate

  • Molecular FormulaC21H20O4
  • Average mass336.381 Da
  • Monoisotopic mass336.136169 Da
  • ChemSpider ID592846

More details:

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

4-(2-Méthyl-2-propanyl)benzoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl 4-tert-butylbenzoate
4-Methyl-2-oxo-2H-chromen-7-yl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-tert-Butyl-benzoic acid 4-methyl-2-oxo-2H-chromen-7-yl ester
Benzoic acid, 4-(1,1-dimethylethyl)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(4-methyl-2-oxochromen-7-yl) 4-tert-butylbenzoate
304673-30-1 [RN]
4-methyl-2-oxo-2H-chromen-7-yl 4-(tert-butyl)benzoate
4-methyl-2-oxochromen-7-yl 4-(tert-butyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11480354 [DBID]
BAS 00581593 [DBID]
ZINC00045254 [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: 493.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 249.3±27.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6518.61
    ACD/KOC (pH 5.5): 18696.65
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6518.61
    ACD/KOC (pH 7.4): 18696.65
    Polar Surface Area: 53 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 285.2±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-009  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  1.17
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -3.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5257
   Biowin6 (MITI Non-Linear Model):   0.2276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1485
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 8.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  4.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.00371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0878 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+004
      Log Koc:  4.029 

 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 = 2.731 (BCF = 538.6)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      290.5  hours   (12.11 days)
    Half-Life from Model Lake :       3323  hours   (138.5 days)

 Removal In Wastewater Treatment:
    Total removal:              53.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.37  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0388          0.988        1000       
   Water     15              900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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