ChemSpider 2D Image | 5-{[Bis(4-chlorophenyl)methyl]sulfonyl}-3-pentyn-2-one | C18H14Cl2O3S

5-{[Bis(4-chlorophenyl)methyl]sulfonyl}-3-pentyn-2-one

  • Molecular FormulaC18H14Cl2O3S
  • Average mass381.273 Da
  • Monoisotopic mass380.004059 Da
  • ChemSpider ID8243923

More details:

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

3-Pentyn-2-one, 5-[[bis(4-chlorophenyl)methyl]sulfonyl]- [ACD/Index Name]
5-{[Bis(4-chlorophenyl)methyl]sulfonyl}-3-pentyn-2-one [ACD/IUPAC Name]
5-{[Bis(4-chlorophényl)méthyl]sulfonyl}-3-pentyn-2-one [French] [ACD/IUPAC Name]
5-{[Bis(4-chlorphenyl)methyl]sulfonyl}-3-pentin-2-on [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 583.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1134.39
ACD/KOC (pH 5.5): 5348.09
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1134.39
ACD/KOC (pH 7.4): 5348.09
Polar Surface Area: 60 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 277.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-010  (Modified Grain method)
    Subcooled liquid VP: 6.98E-008 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):  18.82
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7421 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2080
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9209  (months      )
   Biowin4 (Primary Survey Model) :   2.9447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1863
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1443
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1204 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008100 E-17 cm3/molecule-sec
      Half-Life =   141.481 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.43E+004
      Log Koc:  4.386 

 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 = 1.398 (BCF = 25.01)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.098E+008  hours   (1.707E+007 days)
    Half-Life from Model Lake :  4.47E+009  hours   (1.863E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.000273        5.11         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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