ChemSpider 2D Image | (2E)-3-[4-(Allyloxy)phenyl]-1-(3-bromophenyl)-2-propen-1-one | C18H15BrO2

(2E)-3-[4-(Allyloxy)phenyl]-1-(3-bromophenyl)-2-propen-1-one

  • Molecular FormulaC18H15BrO2
  • Average mass343.215 Da
  • Monoisotopic mass342.025543 Da
  • ChemSpider ID4503070

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(Allyloxy)phenyl]-1-(3-bromophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[4-(Allyloxy)phényl]-1-(3-bromophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-[4-(Allyloxy)phenyl]-1-(3-bromphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-(3-bromophenyl)-3-[4-(2-propen-1-yloxy)phenyl]-, (2E)- [ACD/Index Name]
(2E)-1-(3-bromophenyl)-3-[4-(prop-2-en-1-yloxy)phenyl]prop-2-en-1-one
(E)-1-(3-BROMOPHENYL)-3-(4-PROP-2-ENOXYPHENYL)PROP-2-EN-1-ONE
3-(4-Allyloxy-phenyl)-1-(3-bromo-phenyl)-propenone

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

BIM-0013003.P001 [DBID]
ZINC05068298 [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: 476.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2373.24
ACD/KOC (pH 5.5): 9071.21
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2373.24
ACD/KOC (pH 7.4): 9071.21
Polar Surface Area: 26 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 258.1±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  0.1439
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.881E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -6.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6125
   Biowin2 (Non-Linear Model)     :   0.1483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2241  (months      )
   Biowin4 (Primary Survey Model) :   3.2539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4829
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4719 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.1319 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.708 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.250000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.408E+004
      Log Koc:  4.149 

 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 = 2.675 (BCF = 473.3)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+005  hours   (6303 days)
    Half-Life from Model Lake : 1.651E+006  hours   (6.877E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0167          2.75         1000       
   Water     4.73            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  38.2            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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