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Search term: MF = 'C_{18}H_{15}BrO_{4}'
ChemSpider 2D Image | 2-(4-Bromophenyl)-2-oxoethyl (2E)-3-(2-methoxyphenyl)acrylate | C18H15BrO4

2-(4-Bromophenyl)-2-oxoethyl (2E)-3-(2-methoxyphenyl)acrylate

  • Molecular FormulaC18H15BrO4
  • Average mass375.213 Da
  • Monoisotopic mass374.015350 Da
  • ChemSpider ID1696727

  • 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-bromophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Bromophenyl)-2-oxoethyl (2E)-3-(2-methoxyphenyl)acrylate [ACD/IUPAC Name]
2-(4-Bromphenyl)-2-oxoethyl-(2E)-3-(2-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-methoxyphenyl)-, 2-(4-bromophenyl)-2-oxoethyl ester, (2E)- [ACD/Index Name]
(E)-2-(4-bromophenyl)-2-oxoethyl 3-(2-methoxyphenyl)acrylate
[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
2-(4-bromophenyl)-2-oxoethyl (2E)-3-(2-methoxyphenyl)prop-2-enoate
3-(2-Methoxy-phenyl)-acrylic acid 2-(4-bromo-phenyl)-2-oxo-ethyl ester
364601-73-0 [RN]

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

ZINC02955037 [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: 516.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.3±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 905.80
    ACD/KOC (pH 5.5): 4552.45
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 905.80
    ACD/KOC (pH 7.4): 4552.45
    Polar Surface Area: 53 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 266.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  1.198
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-011  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7715
   Biowin2 (Non-Linear Model)     :   0.8673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5473
   Biowin6 (MITI Non-Linear Model):   0.3241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1700
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0265 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.6865 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.809 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): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2108
      Log Koc:  3.324 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.873E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.833  days   
  Kb Half-Life at pH 7:       1.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.670 (BCF = 46.79)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+007  hours   (5.136E+005 days)
    Half-Life from Model Lake : 1.345E+008  hours   (5.603E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00124         4.86         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.76            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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