ChemSpider 2D Image | 4-[(2E)-3-(5-Bromo-2-methoxyphenyl)-2-propenoyl]phenyl 4-methylbenzoate | C24H19BrO4

4-[(2E)-3-(5-Bromo-2-methoxyphenyl)-2-propenoyl]phenyl 4-methylbenzoate

  • Molecular FormulaC24H19BrO4
  • Average mass451.309 Da
  • Monoisotopic mass450.046661 Da
  • ChemSpider ID4728092

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-3-(5-Brom-2-methoxyphenyl)-2-propenoyl]phenyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-[(2E)-3-(5-Bromo-2-methoxyphenyl)-2-propenoyl]phenyl 4-methylbenzoate [ACD/IUPAC Name]
4-Méthylbenzoate de 4-[(2E)-3-(5-bromo-2-méthoxyphényl)-2-propenoyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 4-[(2E)-3-(5-bromo-2-methoxyphenyl)-1-oxo-2-propen-1-yl]phenyl ester [ACD/Index Name]
306730-04-1 [RN]
4-[(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]phenyl 4-methylbenzoate
4-[3-(5-bromo-2-methoxyphenyl)acryloyl]phenyl 4-methylbenzenecarboxylate
JS-0242
MFCD00169303 [MDL number]

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

ZINC04118235 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 598.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.19
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 12992.40
    ACD/KOC (pH 5.5): 30631.41
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 12992.40
    ACD/KOC (pH 7.4): 30631.41
    Polar Surface Area: 53 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 329.7±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-011  (Modified Grain method)
    Subcooled liquid VP: 8.74E-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):  0.007023
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024579 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.818E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7899
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0506  (months      )
   Biowin4 (Primary Survey Model) :   3.2584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3376
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8541
 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):  1.17E-006 Pa (8.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9735 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.6335 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.893 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.602 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.993E+004
      Log Koc:  4.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.002  days   
  Kb Half-Life at pH 7:     100.019  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.255 (BCF = 1800)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.638E+007  hours   (3.599E+006 days)
    Half-Life from Model Lake : 9.423E+008  hours   (3.926E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.00476         6            1000       
   Water     1.97            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 5.42e+003 hr

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