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ChemSpider 2D Image | 1-(4-bromophenyl)-3-[(2,6-dichlorophenyl)thio]prop-2-en-1-one | C15H9BrCl2OS

1-(4-bromophenyl)-3-[(2,6-dichlorophenyl)thio]prop-2-en-1-one

  • Molecular FormulaC15H9BrCl2OS
  • Average mass388.106 Da
  • Monoisotopic mass385.893433 Da
  • ChemSpider ID4651005

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Bromophenyl)-3-[(2,6-dichlorophenyl)sulfanyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Bromophényl)-3-[(2,6-dichlorophényl)sulfanyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-Bromphenyl)-3-[(2,6-dichlorphenyl)sulfanyl]-2-propen-1-on [German] [ACD/IUPAC Name]
1-(4-bromophenyl)-3-[(2,6-dichlorophenyl)thio]prop-2-en-1-one
2-Propen-1-one, 1-(4-bromophenyl)-3-[(2,6-dichlorophenyl)thio]-, (2E)- [ACD/Index Name]
(2E)-3-(2,6-dichlorophenylthio)-1-(4-bromophenyl)prop-2-en-1-one

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

ZINC03126163 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 453.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.8±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8968.31
ACD/KOC (pH 5.5): 23493.09
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8968.31
ACD/KOC (pH 7.4): 23493.09
Polar Surface Area: 42 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 238.8±5.0 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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.03384
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12384 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 :   8.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.806E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -6.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0944
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7698  (months      )
   Biowin4 (Primary Survey Model) :   2.7814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0757
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1754
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9305 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.5905 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.853 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+004
      Log Koc:  4.467 

 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 = 2.995 (BCF = 989.2)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+005  hours   (5948 days)
    Half-Life from Model Lake : 1.557E+006  hours   (6.489E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0282          11.3         1000       
   Water     2.84            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  47.8            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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