Found 48 results

Search term: MF = 'C_{31}H_{35}N_{3}OS'
ChemSpider 2D Image | (2Z)-5-[(1-Benzyl-1H-indol-3-yl)methylene]-3-cyclohexyl-2-(cyclohexylimino)-1,3-thiazolidin-4-one | C31H35N3OS

(2Z)-5-[(1-Benzyl-1H-indol-3-yl)methylene]-3-cyclohexyl-2-(cyclohexylimino)-1,3-thiazolidin-4-one

  • Molecular FormulaC31H35N3OS
  • Average mass497.694 Da
  • Monoisotopic mass497.250092 Da
  • ChemSpider ID4204451

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-5-[(1-Benzyl-1H-indol-3-yl)methylen]-3-cyclohexyl-2-(cyclohexylimino)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(2Z)-5-[(1-Benzyl-1H-indol-3-yl)methylene]-3-cyclohexyl-2-(cyclohexylimino)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2Z)-5-[(1-Benzyl-1H-indol-3-yl)méthylène]-3-cyclohexyl-2-(cyclohexylimino)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 3-cyclohexyl-2-(cyclohexylimino)-5-[[1-(phenylmethyl)-1H-indol-3-yl]methylene]-, (2Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 679.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.9±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 149.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70839.20
ACD/KOC (pH 5.5): 103135.05
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70839.20
ACD/KOC (pH 7.4): 103135.05
Polar Surface Area: 63 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 398.0±7.0 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) =  9.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-012 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):  9.782e-006
       log Kow used: 9.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.372E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.23  (KowWin est)
  Log Kaw used:  -13.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.6063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0671  (months      )
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3871
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6700
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 22.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  1.1E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.7773 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.036E+008
      Log Koc:  8.309 

 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 = 1.760 (BCF = 57.54)
       log Kow used: 9.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.403E+012  hours   (5.846E+010 days)
    Half-Life from Model Lake : 1.531E+013  hours   (6.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00235         1.04         1000       
   Water     1.2             1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 5.81e+003 hr

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