ChemSpider 2D Image | 4-tert-butylphenyl 3,4,5-trimethoxybenzoate | C20H24O5

4-tert-butylphenyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC20H24O5
  • Average mass344.402 Da
  • Monoisotopic mass344.162384 Da
  • ChemSpider ID733594

More details:

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

3,4,5-Triméthoxybenzoate de 4-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
4-tert-butylphenyl 3,4,5-trimethoxybenzoate
Benzoic acid, 3,4,5-trimethoxy-, 4-(1,1-dimethylethyl)phenyl ester [ACD/Index Name]
(4-tert-butylphenyl) 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid 4-tert-butyl-phenyl ester
4-(tert-butyl)phenyl 3,4,5-trimethoxybenzoate
452926-99-7 [RN]
AC1LHL2L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/10787032 [DBID]
ZINC00368025 [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: 424.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 183.1±20.4 °C
    Index of Refraction: 1.531
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2325.90
    ACD/KOC (pH 5.5): 8941.33
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2325.90
    ACD/KOC (pH 7.4): 8941.33
    Polar Surface Area: 54 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 311.5±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  1.029
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -6.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1918  (months      )
   Biowin4 (Primary Survey Model) :   3.6577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7363
   Biowin6 (MITI Non-Linear Model):   0.5581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1577
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 11.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6148 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.994E+004
      Log Koc:  4.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.876E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.038  days   
  Kb Half-Life at pH 7:      90.382  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.738 (BCF = 547.5)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.584E+005  hours   (6600 days)
    Half-Life from Model Lake : 1.728E+006  hours   (7.2E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0244          2.77         1000       
   Water     9.21            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  8.48            1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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