2-[(2E)-3-(2-Methoxyphenyl)-2-propenoyl]-4-methylphenyl 2-bromobenzoate

Molecular FormulaC₂₄H₁₉BrO₄
Average mass451.309 Da
Monoisotopic mass450.046661 Da
ChemSpider ID4667669

- Double-bond stereo

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Names and Synonyms

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

2-[(2E)-3-(2-Methoxyphenyl)-2-propenoyl]-4-methylphenyl 2-bromobenzoate [ACD/IUPAC Name]

2-[(2E)-3-(2-Methoxyphenyl)-2-propenoyl]-4-methylphenyl-2-brombenzoat [German] [ACD/IUPAC Name]

2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl 2-bromobenzoate

2-Bromobenzoate de 2-[(2E)-3-(2-méthoxyphényl)-2-propenoyl]-4-méthylphényle [French] [ACD/IUPAC Name]

Benzoic acid, 2-bromo-, 2-[(2E)-3-(2-methoxyphenyl)-1-oxo-2-propen-1-yl]-4-methylphenyl ester [ACD/Index Name]

(E)-2-(3-(2-methoxyphenyl)acryloyl)-4-methylphenyl 2-bromobenzoate

[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 2-bromobenzoate

2-Bromo-benzoic acid 2-[3-(2-methoxy-phenyl)-acryloyl]-4-methyl-phenyl ester

433312-58-4 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	616.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	91.4±3.0 kJ/mol
Flash Point:	326.5±31.5 °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:	6.01
ACD/LogD (pH 5.5):	5.31
ACD/BCF (pH 5.5):	6373.15
ACD/KOC (pH 5.5):	18397.07
ACD/LogD (pH 7.4):	5.31
ACD/BCF (pH 7.4):	6373.15
ACD/KOC (pH 7.4):	18397.07
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 =  44.2889 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  46.9489 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.734 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    :  7.288E+004
      Log Koc:  4.863 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.416  days   
  Kb Half-Life at pH 7:     294.159  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       0.00468         4.75         1000       
   Water     1.98            1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 5.38e+003 hr

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2-[(2E)-3-(2-Methoxyphenyl)-2-propenoyl]-4-methylphenyl 2-bromobenzoate

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