ChemSpider 2D Image | (2E)-1-(4-Bromophenyl)-3-(3-methyl-2-thienyl)-2-propen-1-one | C14H11BrOS

(2E)-1-(4-Bromophenyl)-3-(3-methyl-2-thienyl)-2-propen-1-one

  • Molecular FormulaC14H11BrOS
  • Average mass307.206 Da
  • Monoisotopic mass305.971405 Da
  • ChemSpider ID4866652

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Bromophenyl)-3-(3-methyl-2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Bromophényl)-3-(3-méthyl-2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-Bromophenyl)-3-(3-methyl-2-thienyl)prop-2-en-1-one
(2E)-1-(4-Bromphenyl)-3-(3-methyl-2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-(4-bromophenyl)-3-(3-methyl-2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-1-(4-bromophenyl)-3-(3-methyl(2-thienyl))prop-2-en-1-one
(2E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
(E)-1-(4-bromophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
1-(4-Bromo-phenyl)-3-(3-methyl-thiophen-2-yl)-propenone
1005737-10-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05869340 [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: 417.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.1±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2023.30
    ACD/KOC (pH 5.5): 8092.34
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2023.30
    ACD/KOC (pH 7.4): 8092.34
    Polar Surface Area: 45 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 211.8±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 2.57E-005 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):  0.7072
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -5.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5525
   Biowin2 (Non-Linear Model)     :   0.0518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6472
 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):  0.00343 Pa (2.57E-005 mm Hg)
  Log Koa (Koawin est  ): 10.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000875 
       Octanol/air (Koa) model:  0.00883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0307 
       Mackay model           :  0.0655 
       Octanol/air (Koa) model:  0.414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3851 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.0451 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.728 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): 0.0481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5213
      Log Koc:  3.717 

 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 = 2.245 (BCF = 175.6)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+004  hours   (773.3 days)
    Half-Life from Model Lake : 2.026E+005  hours   (8442 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.107           4.74         1000       
   Water     11.2            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  21.1            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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