ChemSpider 2D Image | 3,4-Dimethylphenyl 4-(4-tert-butylphenoxy)butanoate | C22H28O3

3,4-Dimethylphenyl 4-(4-tert-butylphenoxy)butanoate

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID1309021

More details:

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

3,4-Dimethylphenyl 4-(4-tert-butylphenoxy)butanoate
3,4-Dimethylphenyl 4-[4-(2-methyl-2-propanyl)phenoxy]butanoate [ACD/IUPAC Name]
3,4-Dimethylphenyl-4-[4-(2-methyl-2-propanyl)phenoxy]butanoat [German] [ACD/IUPAC Name]
4-[4-(2-Méthyl-2-propanyl)phénoxy]butanoate de 3,4-diméthylphényle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[4-(1,1-dimethylethyl)phenoxy]-, 3,4-dimethylphenyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.8±45.0 °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: 203.0±23.3 °C
Index of Refraction: 1.529
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20605.58
ACD/KOC (pH 5.5): 42612.46
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20605.58
ACD/KOC (pH 7.4): 42612.46
Polar Surface Area: 36 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 327.7±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  0.01065
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.581E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -4.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1671  (months      )
   Biowin4 (Primary Survey Model) :   3.3721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5958
   Biowin6 (MITI Non-Linear Model):   0.4175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7206
 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):  0.000525 Pa (3.94E-006 mm Hg)
  Log Koa (Koawin est  ): 11.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00571 
       Octanol/air (Koa) model:  0.0256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.672 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3918 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.331E+004
      Log Koc:  4.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.808E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.066  days   
  Kb Half-Life at pH 7:     210.660  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.549 (BCF = 3.544e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      698.9  hours   (29.12 days)
    Half-Life from Model Lake :       7779  hours   (324.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.0529          5.78         1000       
   Water     1.65            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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