ChemSpider 2D Image | 2-(2-Methyl-2-propanyl)-1,4-phenylene bis(3-phenylpropanoate) | C28H30O4

2-(2-Methyl-2-propanyl)-1,4-phenylene bis(3-phenylpropanoate)

  • Molecular FormulaC28H30O4
  • Average mass430.535 Da
  • Monoisotopic mass430.214417 Da
  • ChemSpider ID1369594

More details:

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

2-(2-Methyl-2-propanyl)-1,4-phenylen-bis(3-phenylpropanoat) [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-1,4-phenylene bis(3-phenylpropanoate) [ACD/IUPAC Name]
Benzenepropanoic acid, 2-(1,1-dimethylethyl)-1,4-phenylene ester [ACD/Index Name]
Bis(3-phénylpropanoate) de 2-(2-méthyl-2-propanyl)-1,4-phénylène [French] [ACD/IUPAC Name]
[3-tert-butyl-4-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
2-(tert-butyl)-1,4-phenylene bis(3-phenylpropanoate)
2-tert-butyl-4-[(3-phenylpropanoyl)oxy]phenyl3-phenylpropanoate
723758-50-7 [RN]
AC1LWE79
AGN-PC-0K8MCB
More...

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

AN-652/42190808 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 567.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 282.4±28.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 125.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.05
    ACD/LogD (pH 5.5): 6.64
    ACD/BCF (pH 5.5): 66132.00
    ACD/KOC (pH 5.5): 98181.93
    ACD/LogD (pH 7.4): 6.64
    ACD/BCF (pH 7.4): 66132.00
    ACD/KOC (pH 7.4): 98181.93
    Polar Surface Area: 53 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 385.8±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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-010  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  0.0002066
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -6.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0725
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.4038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.0845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3890
 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):  4.95E-006 Pa (3.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  38.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4561 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.398E+006
      Log Koc:  6.145 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.506E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.201  days   
  Kb Half-Life at pH 7:      32.007  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.202 (BCF = 1591)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.259E+004  hours   (2191 days)
    Half-Life from Model Lake : 5.739E+005  hours   (2.391E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0728          15.6         1000       
   Water     1.3             1.44e+003    1000       
   Soil      35.2            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement