ChemSpider 2D Image | (5E)-5-(4-Isopropylbenzylidene)-2-[(2E)-2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazino]-1,3-thiazol-4(5H)-one | C23H29N3OS

(5E)-5-(4-Isopropylbenzylidene)-2-[(2E)-2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazino]-1,3-thiazol-4(5H)-one

  • Molecular FormulaC23H29N3OS
  • Average mass395.561 Da
  • Monoisotopic mass395.203125 Da
  • ChemSpider ID10012482

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5E)-5-(4-Isopropylbenzylidene)-2-[(2E)-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazono]-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-5-(4-Isopropylbenzyliden)-2-[(2E)-2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yliden)hydrazino]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-(4-Isopropylbenzylidene)-2-[(2E)-2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazino]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-5-(4-Isopropylbenzylidène)-2-[(2E)-2-(1,7,7-triméthylbicyclo[2.2.1]hept-2-ylidène)hydrazino]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[[4-(1-methylethyl)phenyl]methylene]-, 2-[2-[(2E)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene]hydrazone], (2E,5E)- [ACD/Index Name]
4(5H)-Thiazolone, 5-[[4-(1-methylethyl)phenyl]methylene]-2-[(2E)-2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazinyl]-, (5E)- [ACD/Index Name]
(2E,5E)-5-[(4-PROPAN-2-YLPHENYL)METHYLIDENE]-2-[(E)-(1,7,7-TRIMETHYL-6-BICYCLO[2.2.1]HEPTANYLIDENE)HYDRAZINYLIDENE]-1,3-THIAZOLIDIN-4-ONE
(2E,5E)-5-[4-(propan-2-yl)benzylidene]-2-[(2E)-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-[(2E)-2-(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanylidene)hydrazinyl]-1,3-thiazol-4-one
352694-35-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12342232 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 511.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8796.27
    ACD/KOC (pH 5.5): 23164.37
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8803.21
    ACD/KOC (pH 7.4): 23182.64
    Polar Surface Area: 79 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 320.9±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.003696
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -9.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2460
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8259  (months      )
   Biowin4 (Primary Survey Model) :   2.9016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2264
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0874
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 16.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  2.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4323 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+007
      Log Koc:  7.520 

 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 = 4.661 (BCF = 4.581e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.361E+008  hours   (1.817E+007 days)
    Half-Life from Model Lake : 4.758E+009  hours   (1.982E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.000693        2.04         1000       
   Water     1.32            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.03e+003 hr

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