ChemSpider 2D Image | 4-(butoxycarbonyl)phenyl 4-tert-butylbenzoate | C22H26O4

4-(butoxycarbonyl)phenyl 4-tert-butylbenzoate

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID3161607

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

4-(2-Méthyl-2-propanyl)benzoate de 4-(butoxycarbonyl)phényle [French] [ACD/IUPAC Name]
4-(Butoxycarbonyl)phenyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
4-(butoxycarbonyl)phenyl 4-tert-butylbenzoate
4-(Butoxycarbonyl)phenyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-, 4-(butoxycarbonyl)phenyl ester [ACD/Index Name]
331462-12-5 [RN]
4-(butoxycarbonyl)phenyl 4-(tert-butyl)benzenecarboxylate
4-(butoxycarbonyl)phenyl 4-(tert-butyl)benzoate
4-(BUTOXYCARBONYL)PHENYL-4-(TERT-BUTYL)BENZENECARBOXYLATE
BUTYL 4-(4-TERT-BUTYLBENZOYLOXY)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02534666 [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: 471.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 231.5±25.2 °C
    Index of Refraction: 1.536
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.10
    ACD/LogD (pH 5.5): 6.30
    ACD/BCF (pH 5.5): 36156.83
    ACD/KOC (pH 5.5): 63728.85
    ACD/LogD (pH 7.4): 6.30
    ACD/BCF (pH 7.4): 36156.83
    ACD/KOC (pH 7.4): 63728.85
    Polar Surface Area: 53 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 327.0±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-007  (Modified Grain method)
    Subcooled liquid VP: 4.57E-006 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):  0.0261
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -4.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6284
   Biowin6 (MITI Non-Linear Model):   0.4780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4759
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000609 Pa (4.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00492 
       Octanol/air (Koa) model:  0.0219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6351 E-12 cm3/molecule-sec
      Half-Life =     1.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.547E+004
      Log Koc:  4.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.535E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.647  days   
  Kb Half-Life at pH 7:     106.466  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.122 (BCF = 1.326e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2211  hours   (92.12 days)
    Half-Life from Model Lake : 2.428E+004  hours   (1012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.643           26.6         1000       
   Water     5.75            360          1000       
   Soil      36.2            720          1000       
   Sediment  57.4            3.24e+003    0          
     Persistence Time: 1.13e+003 hr

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