ChemSpider 2D Image | 2,4-Bis(2-methyl-2-propanyl)phenyl (2E)-3-(2-methoxyphenyl)acrylate | C24H30O3

2,4-Bis(2-methyl-2-propanyl)phenyl (2E)-3-(2-methoxyphenyl)acrylate

  • Molecular FormulaC24H30O3
  • Average mass366.493 Da
  • Monoisotopic mass366.219482 Da
  • ChemSpider ID4859140

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Méthoxyphényl)acrylate de 2,4-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
2,4-Bis(2-methyl-2-propanyl)phenyl (2E)-3-(2-methoxyphenyl)acrylate [ACD/IUPAC Name]
2,4-Bis(2-methyl-2-propanyl)phenyl-(2E)-3-(2-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-methoxyphenyl)-, 2,4-bis(1,1-dimethylethyl)phenyl ester, (2E)- [ACD/Index Name]
2,4-di-tert-butylphenyl 3-(2-methoxyphenyl)acrylate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 469.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 202.0±23.0 °C
Index of Refraction: 1.546
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85385.21
ACD/KOC (pH 5.5): 117886.23
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 85385.21
ACD/KOC (pH 7.4): 117886.23
Polar Surface Area: 36 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 353.3±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.002039
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -4.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5113
   Biowin2 (Non-Linear Model)     :   0.6650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0471  (months      )
   Biowin4 (Primary Survey Model) :   3.3182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8546
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7420 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.4020 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.497 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): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.128E+005
      Log Koc:  5.328 

 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 = 4.161 (BCF = 1.449e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1858  hours   (77.4 days)
    Half-Life from Model Lake : 2.043E+004  hours   (851.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0384          4.38         1000       
   Water     1.43            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement