ChemSpider 2D Image | 4-(4-tert-butylphenoxy)butanoic acid | C14H20O3

4-(4-tert-butylphenoxy)butanoic acid

  • Molecular FormulaC14H20O3
  • Average mass236.307 Da
  • Monoisotopic mass236.141251 Da
  • ChemSpider ID1277037

More details:

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

4-(4-tert-butylphenoxy)butanoic acid
4-(4-tert-Butyl-phenoxy)-butyric acid
4-[4-(1,1-Dimethylethyl)phenoxy]butanoic acid
4-[4-(2-Methyl-2-propanyl)phenoxy]butanoic acid [ACD/IUPAC Name]
4-[4-(2-Methyl-2-propanyl)phenoxy]butansäure [German] [ACD/IUPAC Name]
87411-30-1 [RN]
Acide 4-[4-(2-méthyl-2-propanyl)phénoxy]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
MFCD02730396 [MDL number]
4-(4-(tert-Butyl)phenoxy)butanoic acid
More...

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

Enamine_004417 [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: 388.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 142.6±19.4 °C
    Index of Refraction: 1.507
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 46.22
    ACD/KOC (pH 5.5): 291.84
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.59
    Polar Surface Area: 47 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 224.3±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  17.39
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.661 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 :   1.08E-008  atm-m3/mole
   Group Method:   1.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6557
   Biowin2 (Non-Linear Model)     :   0.6945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.5956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3242
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 10.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.00923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7098 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.6
      Log Koc:  2.426 

 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: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.085E+004  hours   (2119 days)
    Half-Life from Model Lake : 5.549E+005  hours   (2.312E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.197           6.63         1000       
   Water     17.9            360          1000       
   Soil      78.2            720          1000       
   Sediment  3.69            3.24e+003    0          
     Persistence Time: 662 hr

    Click to predict properties on the Chemicalize site


    Advertisement