ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)phenyl (4-methylphenoxy)acetate | C19H22O3

4-(2-Methyl-2-propanyl)phenyl (4-methylphenoxy)acetate

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID588387

More details:

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

(4-Méthylphénoxy)acétate de 4-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl (4-methylphenoxy)acetate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl-(4-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-methylphenoxy)-, 4-(1,1-dimethylethyl)phenyl ester [ACD/Index Name]
(4-Tert-butylphenyl) 2-(4-methylphenoxy)acetate
4-(tert-butyl)phenyl 2-(4-methylphenoxy)acetate
4-(tert-butyl)phenyl 2-(p-tolyloxy)acetate
433246-21-0 [RN]
4-tert-butylphenyl (4-methylphenoxy)acetate
4-TERT-BUTYLPHENYL 2-(4-METHYLPHENOXY)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40714497 [DBID]
ZINC00038462 [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: 423.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 180.4±21.4 °C
    Index of Refraction: 1.538
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4428.50
    ACD/KOC (pH 5.5): 14176.96
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4428.50
    ACD/KOC (pH 7.4): 14176.96
    Polar Surface Area: 36 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 278.4±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    Subcooled liquid VP: 2.75E-005 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):  0.3825
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -3.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7823
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5889
   Biowin6 (MITI Non-Linear Model):   0.4590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4962
 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):  0.00367 Pa (2.75E-005 mm Hg)
  Log Koa (Koawin est  ): 8.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0287 
       Mackay model           :  0.0614 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9202 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+004
      Log Koc:  4.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.951E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.524  hours  
  Kb Half-Life at pH 7:       2.718  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.372 (BCF = 2354)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      180.4  hours   (7.519 days)
    Half-Life from Model Lake :       2113  hours   (88.06 days)

 Removal In Wastewater Treatment:
    Total removal:              85.00  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.24  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.21            8.04         1000       
   Water     8.96            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  37.8            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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