ChemSpider 2D Image | (5E)-3-Cyclohexyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone | C14H16N2OS2

(5E)-3-Cyclohexyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID5380246

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-cyclohexyl-2-mercapto-5-(thien-2-ylmethylene)-3,5-dihydro-4H-imidazol-4-one
(5E)-3-Cyclohexyl-2-sulfanyl-5-(2-thienylmethylene)-3,5-dihydro-4H-imidazol-4-one
(5E)-3-Cyclohexyl-5-(2-thienylmethylen)-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5E)-3-Cyclohexyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5E)-3-Cyclohexyl-5-(2-thiénylméthylène)-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4H-Imidazol-4-one, 3-cyclohexyl-3,5-dihydro-2-mercapto-5-(2-thienylmethylene)-, (5E)-
4-Imidazolidinone, 3-cyclohexyl-5-(2-thienylmethylene)-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-3-cyclohexyl-2-sulfanyl-5-(thiophen-2-ylmethylidene)-3,5-dihydro-4H-imidazol-4-one
(5E)-3-CYCLOHEXYL-2-SULFANYL-5-(THIOPHEN-2-YLMETHYLIDENE)IMIDAZOL-4-ONE
(5E)-3-cyclohexyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
More...

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

ZINC02534822 [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: 423.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.1±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.31
    ACD/KOC (pH 5.5): 803.49
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 77.93
    ACD/KOC (pH 7.4): 779.77
    Polar Surface Area: 93 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 66.2±5.0 dyne/cm
    Molar Volume: 216.9±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-010  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  3.123
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0286
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2374
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2201
 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):  4.23E-006 Pa (3.17E-008 mm Hg)
  Log Koa (Koawin est  ): 11.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3075 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  485.7
      Log Koc:  2.686 

 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 = 2.581 (BCF = 380.8)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+006  hours   (5.234E+004 days)
    Half-Life from Model Lake :  1.37E+007  hours   (5.71E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.051           1.78         1000       
   Water     14.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  6.28            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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