ChemSpider 2D Image | 4-tert-Butylphenyl (2E)-3-(4-ethoxyphenyl)acrylate | C21H24O3

4-tert-Butylphenyl (2E)-3-(4-ethoxyphenyl)acrylate

  • Molecular FormulaC21H24O3
  • Average mass324.414 Da
  • Monoisotopic mass324.172546 Da
  • ChemSpider ID1276177

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Éthoxyphényl)acrylate de 4-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-ethoxyphenyl)-, 4-(1,1-dimethylethyl)phenyl ester, (2E)- [ACD/Index Name]
4-(2-Methyl-2-propanyl)phenyl (2E)-3-(4-ethoxyphenyl)acrylate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl-(2E)-3-(4-ethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
4-tert-Butylphenyl (2E)-3-(4-ethoxyphenyl)acrylate
4-(tert-butyl)phenyl (2E)-3-(4-ethoxyphenyl)prop-2-enoate
4-tert-butylphenyl (2E)-3-(4-ethoxyphenyl)prop-2-enoate
4-tert-butylphenyl 3-(4-ethoxyphenyl)acrylate

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

ZINC01775702 [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: 466.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 200.5±20.3 °C
Index of Refraction: 1.561
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8686.11
ACD/KOC (pH 5.5): 22961.54
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8686.11
ACD/KOC (pH 7.4): 22961.54
Polar Surface Area: 36 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 303.1±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-007  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  0.05945
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -4.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7153
   Biowin2 (Non-Linear Model)     :   0.9529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4827
   Biowin6 (MITI Non-Linear Model):   0.2411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3511
 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):  0.000824 Pa (6.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  0.0222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.64 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7877 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.4477 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.578 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.279E+004
      Log Koc:  4.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.898  days   
  Kb Half-Life at pH 7:       2.762  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.963 (BCF = 9173)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3404  hours   (141.8 days)
    Half-Life from Model Lake : 3.728E+004  hours   (1553 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.0712          4.31         1000       
   Water     3.79            900          1000       
   Soil      35.7            1.8e+003     1000       
   Sediment  60.5            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

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