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Search term: ATRVPZMUYBKYJW-MDZDMXLPBP (Found by InChIKey (full match))
ChemSpider 2D Image | 3-[(4-bromophenyl)thio]-1-(4-chlorophenyl)prop-2-en-1-one | C15H10BrClOS

3-[(4-bromophenyl)thio]-1-(4-chlorophenyl)prop-2-en-1-one

  • Molecular FormulaC15H10BrClOS
  • Average mass353.661 Da
  • Monoisotopic mass351.932404 Da
  • ChemSpider ID4651003

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(4-Bromophenyl)sulfanyl]-1-(4-chlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[(4-Bromophényl)sulfanyl]-1-(4-chlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-[(4-Bromphenyl)sulfanyl]-1-(4-chlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-[(4-bromophenyl)thio]-1-(4-chlorophenyl)-, (2E)- [ACD/Index Name]
3-[(4-bromophenyl)thio]-1-(4-chlorophenyl)prop-2-en-1-one
(2E)-3-(4-bromophenylthio)-1-(4-chlorophenyl)prop-2-en-1-one
(2E)-3-[(4-BROMOPHENYL)SULFANYL]-1-(4-CHLOROPHENYL)PROP-2-EN-1-ONE

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

ZINC01039026 [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: 446.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.9±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6185.76
ACD/KOC (pH 5.5): 18008.24
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6185.76
ACD/KOC (pH 7.4): 18008.24
Polar Surface Area: 42 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 227.9±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  0.1951
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55511 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 :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.246E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2932
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0525  (months      )
   Biowin4 (Primary Survey Model) :   2.9964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0288
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8686
 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):  0.000495 Pa (3.71E-006 mm Hg)
  Log Koa (Koawin est  ): 11.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00606 
       Octanol/air (Koa) model:  0.0979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5933 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  27.2533 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.710 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): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.737E+004
      Log Koc:  4.240 

 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 = 2.499 (BCF = 315.5)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+005  hours   (4209 days)
    Half-Life from Model Lake : 1.102E+006  hours   (4.592E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0364          10.1         1000       
   Water     5.56            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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