ChemSpider 2D Image | (2E)-3-(5-Bromo-2-methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-one | C17H15BrO2

(2E)-3-(5-Bromo-2-methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-one

  • Molecular FormulaC17H15BrO2
  • Average mass331.204 Da
  • Monoisotopic mass330.025543 Da
  • ChemSpider ID4503555

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(5-Brom-2-methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(5-Bromo-2-methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(5-Bromo-2-méthoxyphényl)-1-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
2-Propen-1-one, 3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(E)-3-(5-BROMO-2-METHOXYPHENYL)-1-(4-METHYLPHENYL)PROP-2-EN-1-ONE
(E)-3-(5-Bromo-2-methoxy-phenyl)-1-p-tolyl-propenone
3-(5-Bromo-2-methoxy-phenyl)-1-p-tolyl-propenone

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

BIM-0041127.P001 [DBID]
ZINC05073218 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.3±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1845.74
ACD/KOC (pH 5.5): 7577.44
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1845.74
ACD/KOC (pH 7.4): 7577.44
Polar Surface Area: 26 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 246.3±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-007  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  0.3054
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -6.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6729
   Biowin2 (Non-Linear Model)     :   0.2689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1758  (months      )
   Biowin4 (Primary Survey Model) :   3.2027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.1040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6442
 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):  0.00126 Pa (9.48E-006 mm Hg)
  Log Koa (Koawin est  ): 11.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.079 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1404 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.8004 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.122 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.797 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): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6844
      Log Koc:  3.835 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.445 (BCF = 278.8)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+005  hours   (7363 days)
    Half-Life from Model Lake : 1.928E+006  hours   (8.033E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0197          6.27         1000       
   Water     5.81            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.1            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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