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ChemSpider 2D Image | (2Z)-2-[(4-tert-Butylcyclohexylidene)hydrazono]-5-methyl-1,3-thiazolidin-4-one | C14H23N3OS

(2Z)-2-[(4-tert-Butylcyclohexylidene)hydrazono]-5-methyl-1,3-thiazolidin-4-one

  • Molecular FormulaC14H23N3OS
  • Average mass281.417 Da
  • Monoisotopic mass281.156189 Da
  • ChemSpider ID516349
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-[(4-tert-Butylcyclohexylidene)hydrazono]-5-methyl-1,3-thiazolidin-4-one
2,4-Thiazolidinedione, 5-methyl-, 2-[2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazone], (2Z)- [ACD/Index Name]
4(5H)-Thiazolone, 2-[2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazinyl]-5-methyl- [ACD/Index Name]
5-Methyl-2-{2-[4-(2-methyl-2-propanyl)cyclohexyliden]hydrazino}-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
5-Methyl-2-{2-[4-(2-methyl-2-propanyl)cyclohexylidene]hydrazino}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
5-Méthyl-2-{2-[4-(2-méthyl-2-propanyl)cyclohexylidène]hydrazino}-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(2Z)-2-[(4-tert-butylcyclohexylidene)hydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
(2Z)-5-Methyl-1,3-thiazolidine-2,4-dione 2-[(4-tert-butylcyclohexylidene)hydrazone]
2-[(4-tert-Butyl-cyclohexylidene)-hydrazono]-5-methyl-thiazolidin-4-one
2-{2-[4-(tert-butyl)cyclohexylidene]-1,2-diazaethylidene}-5-methyl-1,3-thiazolidin-4-one
More...

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

A1666/0070991 [DBID]
MLS000586041 [DBID]
SMR000204404 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 385.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.9±23.2 °C
Index of Refraction: 1.612
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.01
ACD/KOC (pH 5.5): 926.57
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.08
ACD/KOC (pH 7.4): 927.20
Polar Surface Area: 79 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 228.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    Subcooled liquid VP: 6.91E-006 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):  4.398
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  367.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -8.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4296
   Biowin2 (Non-Linear Model)     :   0.0623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0480
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2176
 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):  0.000921 Pa (6.91E-006 mm Hg)
  Log Koa (Koawin est  ): 12.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2579 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.621E+005
      Log Koc:  5.210 

 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 = 2.504 (BCF = 319)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+007  hours   (7.825E+005 days)
    Half-Life from Model Lake : 2.049E+008  hours   (8.536E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000427        3.12         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.68            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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