ChemSpider 2D Image | 4-isopropylphenyl 4-tert-butylbenzoate | C20H24O2

4-isopropylphenyl 4-tert-butylbenzoate

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID1038138

More details:

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

4-(2-Méthyl-2-propanyl)benzoate de 4-isopropylphényle [French] [ACD/IUPAC Name]
4-Isopropylphenyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
4-isopropylphenyl 4-tert-butylbenzoate
4-Isopropylphenyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-tert-Butyl-benzoic acid 4-isopropyl-phenyl ester
Benzoic acid, 4-(1,1-dimethylethyl)-, 4-(1-methylethyl)phenyl ester [ACD/Index Name]
(4-propan-2-ylphenyl) 4-tert-butylbenzoate
304673-62-9 [RN]
4-(methylethyl)phenyl 4-(tert-butyl)benzoate
4-(propan-2-yl)phenyl 4-tert-butylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11480334 [DBID]
BAS 00581505 [DBID]
ZINC01018090 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 400.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 168.7±23.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 6.23
    ACD/BCF (pH 5.5): 31907.37
    ACD/KOC (pH 5.5): 58273.23
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 31907.37
    ACD/KOC (pH 7.4): 58273.23
    Polar Surface Area: 26 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 289.6±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-006  (Modified Grain method)
    Subcooled liquid VP: 4.15E-005 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):  0.0432
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.442E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -2.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6514
   Biowin2 (Non-Linear Model)     :   0.8498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2997
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5690
 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):  0.00553 Pa (4.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  0.00024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0416 
       Octanol/air (Koa) model:  0.0188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0902 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.959E+004
      Log Koc:  4.775 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.283E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.529  days   
  Kb Half-Life at pH 7:       1.712  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.236 (BCF = 1.722e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.41  hours
    Half-Life from Model Lake :      334.3  hours   (13.93 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.331           25.4         1000       
   Water     2.79            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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