ChemSpider 2D Image | (2E)-3-(4-Bromophenyl)-1-(2-furyl)-2-propen-1-one | C13H9BrO2

(2E)-3-(4-Bromophenyl)-1-(2-furyl)-2-propen-1-one

  • Molecular FormulaC13H9BrO2
  • Average mass277.113 Da
  • Monoisotopic mass275.978577 Da
  • ChemSpider ID4650265

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Bromophenyl)-1-(2-furyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Bromophényl)-1-(2-furyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Bromphenyl)-1-(2-furyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-bromophenyl)-1-(2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-bromophenyl)-1-(furan-2-yl)prop-2-en-1-one
(E)-3-(4-bromophenyl)-1-(furan-2-yl)prop-2-en-1-one
111042-58-1 [RN]
2-Propen-1-one, 3-(4-bromophenyl)-1-(2-furanyl)- [ACD/Index Name]
3-(4-bromophenyl)-1-(2-furyl)prop-2-en-1-one
3-(4-bromophenyl)-1-(furan-2-yl)prop-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000585174 [DBID]
SMR000203937 [DBID]
ZINC04152229 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 378.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.4±27.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 286.11
    ACD/KOC (pH 5.5): 1995.25
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.11
    ACD/KOC (pH 7.4): 1995.25
    Polar Surface Area: 30 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 188.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000202 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):  12.23
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.055 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 :   9.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.467E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -5.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5121
   Biowin2 (Non-Linear Model)     :   0.0449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2421
   Biowin6 (MITI Non-Linear Model):   0.0961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3709
 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):  0.0269 Pa (0.000202 mm Hg)
  Log Koa (Koawin est  ): 9.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00401 
       Mackay model           :  0.00883 
       Octanol/air (Koa) model:  0.0238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8134 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.4734 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.122 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 1.286 (BCF = 19.3)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+004  hours   (441 days)
    Half-Life from Model Lake : 1.156E+005  hours   (4817 days)

 Removal In Wastewater Treatment:
    Total removal:              17.52  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.13            3.8          1000       
   Water     16.5            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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