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Search term: MF = 'C_{27}H_{26}O_{4}'
ChemSpider 2D Image | 2-Oxo-2-(2,4,5-trimethylphenyl)ethyl (2E)-3-(2-methoxyphenyl)-2-phenylacrylate | C27H26O4

2-Oxo-2-(2,4,5-trimethylphenyl)ethyl (2E)-3-(2-methoxyphenyl)-2-phenylacrylate

  • Molecular FormulaC27H26O4
  • Average mass414.493 Da
  • Monoisotopic mass414.183105 Da
  • ChemSpider ID1849640

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Méthoxyphényl)-2-phénylacrylate de 2-oxo-2-(2,4,5-triméthylphényl)éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-(2,4,5-trimethylphenyl)ethyl (2E)-3-(2-methoxyphenyl)-2-phenylacrylate [ACD/IUPAC Name]
2-Oxo-2-(2,4,5-trimethylphenyl)ethyl-(2E)-3-(2-methoxyphenyl)atropat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(2-methoxyphenyl)methylene]-, 2-oxo-2-(2,4,5-trimethylphenyl)ethyl ester, (αE)- [ACD/Index Name]

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

ZINC03360669 [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: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 250.9±30.2 °C
Index of Refraction: 1.603
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32746.28
ACD/KOC (pH 5.5): 59365.91
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32746.28
ACD/KOC (pH 7.4): 59365.91
Polar Surface Area: 53 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 361.2±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-011  (Modified Grain method)
    Subcooled liquid VP: 8.28E-009 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):  0.004864
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.378E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1552
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1402  (months      )
   Biowin4 (Primary Survey Model) :   3.3329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4065
   Biowin6 (MITI Non-Linear Model):   0.1074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2799
 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):  1.1E-006 Pa (8.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6735 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.222E+005
      Log Koc:  5.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.231E-002  L/mol-sec
  Kb Half-Life at pH 8:     248.303  days   
  Kb Half-Life at pH 7:       6.798  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.607 (BCF = 4049)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.576E+007  hours   (3.573E+006 days)
    Half-Life from Model Lake : 9.355E+008  hours   (3.898E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00317         0.842        1000       
   Water     1.56            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  58.8            1.3e+004     0          
     Persistence Time: 5.32e+003 hr

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