ChemSpider 2D Image | MFCD00648948 | C16H11ClN2OS

MFCD00648948

  • Molecular FormulaC16H11ClN2OS
  • Average mass314.789 Da
  • Monoisotopic mass314.028076 Da
  • ChemSpider ID1361576

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(2-Chlorbenzyliden)-3-phenyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5E)-5-(2-chlorobenzylidene)-3-phenyl-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
(5E)-5-(2-Chlorobenzylidene)-3-phenyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5E)-5-(2-Chlorobenzylidène)-3-phényl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
(5E)-5-(2-Chlorobenzylidene)-3-phenyl-2-thioxoimidazolidin-4-one
(5E)-5-[(2-chlorophenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
4H-imidazol-4-one, 5-[(2-chlorophenyl)methylene]-3,5-dihydro-2-mercapto-3-phenyl-, (5E)-
4-Imidazolidinone, 5-[(2-chlorophenyl)methylene]-3-phenyl-2-thioxo-, (5E)- [ACD/Index Name]
MFCD00648948
(5E)-5-(2-Chlorobenzylidene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05377526 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 450.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.3±31.5 °C
Index of Refraction: 1.734
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.88
ACD/KOC (pH 5.5): 1689.26
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 201.96
ACD/KOC (pH 7.4): 1503.71
Polar Surface Area: 64 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 217.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-011  (Modified Grain method)
    Subcooled liquid VP: 8.61E-009 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):  2.468
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9637
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2105  (months      )
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1152
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4162
 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):  1.15E-006 Pa (8.61E-009 mm Hg)
  Log Koa (Koawin est  ): 11.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  0.0728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9551 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1643
      Log Koc:  3.216 

 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 = 2.555 (BCF = 358.8)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.42E+005  hours   (3.092E+004 days)
    Half-Life from Model Lake : 8.095E+006  hours   (3.373E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0497          2.24         1000       
   Water     12              1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  6.28            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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