ChemSpider 2D Image | trans-4-Chloro-4'-(methylthio)chalcone | C16H13ClOS

trans-4-Chloro-4'-(methylthio)chalcone

  • Molecular FormulaC16H13ClOS
  • Average mass288.792 Da
  • Monoisotopic mass288.037567 Da
  • ChemSpider ID4527166

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-1-[4-(methylsulfanyl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-1-[4-(méthylsulfanyl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorophenyl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
(2E)-3-(4-Chlorphenyl)-1-[4-(methylsulfanyl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-chlorophenyl)-1-[4-(methylthio)phenyl]-, (2E)- [ACD/Index Name]
trans-4-Chloro-4'-(methylthio)chalcone
(E)-3-(4-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
126443-17-2 [RN]
4'-(Methylthio)-4-chlorochalcone

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

AR-685/43306291 [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: 451.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.8±28.7 °C
Index of Refraction: 1.637
Molar Refractivity: 82.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1115.60
ACD/KOC (pH 5.5): 5284.54
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1115.60
ACD/KOC (pH 7.4): 5284.54
Polar Surface Area: 42 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 230.9±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.9272
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79661 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 :   5.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.115E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -6.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0554
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9481
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.0953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5497 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.2097 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.545 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): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.82E+004
      Log Koc:  4.260 

 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 = 2.235 (BCF = 171.9)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.99E+005  hours   (8291 days)
    Half-Life from Model Lake : 2.171E+006  hours   (9.046E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0287          5.92         1000       
   Water     9.19            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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