ChemSpider 2D Image | 4-(4-tert-butylphenyl)butanoic acid | C14H20O2

4-(4-tert-butylphenyl)butanoic acid

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID4198042

More details:

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

24475-36-3 [RN]
4-(1,1-Dimethylethyl)benzenebutanoic acid
4-(4-tert-butylphenyl)butanoic acid
4-[4-(2-Methyl-2-propanyl)phenyl]butanoic acid [ACD/IUPAC Name]
4-[4-(2-Methyl-2-propanyl)phenyl]butansäure [German] [ACD/IUPAC Name]
Acide 4-[4-(2-méthyl-2-propanyl)phényl]butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD05863654 [MDL number]
4-(4-(tert-Butyl)phenyl)butanoic acid
4-(4-t-butylphenyl)butyric acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 336.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 233.6±14.4 °C
    Index of Refraction: 1.512
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 144.71
    ACD/KOC (pH 5.5): 724.53
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 2.32
    ACD/KOC (pH 7.4): 11.61
    Polar Surface Area: 37 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 216.6±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000249 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):  8.473
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.756 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-007  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -5.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.3492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.2635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0016
 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):  0.0332 Pa (0.000249 mm Hg)
  Log Koa (Koawin est  ): 9.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00325 
       Mackay model           :  0.00718 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2578 E-12 cm3/molecule-sec
      Half-Life =     1.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  635.6
      Log Koc:  2.803 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.243E+004  hours   (1351 days)
    Half-Life from Model Lake : 3.539E+005  hours   (1.475E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.334           25           1000       
   Water     15.5            360          1000       
   Soil      75.2            720          1000       
   Sediment  9               3.24e+003    0          
     Persistence Time: 756 hr

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