ChemSpider 2D Image | (2Z,5E)-3-Ethyl-2-(ethylimino)-5-(5-isopropyl-4-methoxy-2-methylbenzylidene)-1,3-thiazolidin-4-one | C19H26N2O2S

(2Z,5E)-3-Ethyl-2-(ethylimino)-5-(5-isopropyl-4-methoxy-2-methylbenzylidene)-1,3-thiazolidin-4-one

  • Molecular FormulaC19H26N2O2S
  • Average mass346.487 Da
  • Monoisotopic mass346.171509 Da
  • ChemSpider ID1376148

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,5E)-3-Ethyl-2-(ethylimino)-5-(5-isopropyl-4-methoxy-2-methylbenzyliden)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(2Z,5E)-3-Ethyl-2-(ethylimino)-5-(5-isopropyl-4-methoxy-2-methylbenzylidene)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2Z,5E)-3-Éthyl-2-(éthylimino)-5-(5-isopropyl-4-méthoxy-2-méthylbenzylidène)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 3-ethyl-2-(ethylimino)-5-[[4-methoxy-2-methyl-5-(1-methylethyl)phenyl]methylene]-, (2Z,5E)- [ACD/Index Name]
(2Z,5E)-3-ethyl-2-(ethylimino)-5-(5-isopropyl-4-methoxy-2-methylbenzylidene)thiazolidin-4-one
(2Z,5E)-3-ethyl-2-(ethylimino)-5-[4-methoxy-2-methyl-5-(propan-2-yl)benzylidene]-1,3-thiazolidin-4-one
2-(azapropylidene)-3-ethyl-5-{[4-methoxy-2-methyl-5-(methylethyl)phenyl]methyl ene}-1,3-thiazolidin-4-one
2-(azapropylidene)-3-ethyl-5-{[4-methoxy-2-methyl-5-(methylethyl)phenyl]methylene}-1,3-thiazolidin-4-one
3-Ethyl-2-ethylimino-5-(5-isopropyl-4-methoxy-2-methyl-benzylidene)-thiazolidin-4-one
494832-61-0 [RN]

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

ZINC04704700 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 482.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.4±31.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 941.87
    ACD/KOC (pH 5.5): 4681.34
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 941.95
    ACD/KOC (pH 7.4): 4681.77
    Polar Surface Area: 67 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 36.4±7.0 dyne/cm
    Molar Volume: 310.0±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  0.148
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.270E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0340
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1714  (months      )
   Biowin4 (Primary Survey Model) :   3.4933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6172
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 16.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  7.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.9657 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 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): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.856E+004
      Log Koc:  4.994 

 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 = 3.486 (BCF = 3063)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.887E+009  hours   (2.036E+008 days)
    Half-Life from Model Lake : 5.331E+010  hours   (2.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       6.07e-006       1.85         1000       
   Water     4.3             1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement