ChemSpider 2D Image | 5-(2,6-Dichlorobenzyl)-2-{(2E)-2-[4-(hexyloxy)benzylidene]hydrazino}-1,3-thiazol-4(5H)-one | C23H25Cl2N3O2S

5-(2,6-Dichlorobenzyl)-2-{(2E)-2-[4-(hexyloxy)benzylidene]hydrazino}-1,3-thiazol-4(5H)-one

  • Molecular FormulaC23H25Cl2N3O2S
  • Average mass478.435 Da
  • Monoisotopic mass477.104462 Da
  • ChemSpider ID12223675

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-5-(2,6-Dichlorobenzyl)-2-{(2E)-[4-(hexyloxy)benzylidene]hydrazono}-1,3-thiazolidin-4-one
5-(2,6-Dichlorbenzyl)-2-{(2E)-2-[4-(hexyloxy)benzyliden]hydrazino}-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
5-(2,6-Dichlorobenzyl)-2-{(2E)-2-[4-(hexyloxy)benzylidene]hydrazino}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
5-(2,6-Dichlorobenzyl)-2-{(2E)-2-[4-(hexyloxy)benzylidène]hydrazino}-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(hexyloxy)-, 1-[2-[(2Z)-5-[(2,6-dichlorophenyl)methyl]-4-oxo-2-thiazolidinylidene]hydrazone] [ACD/Index Name]
(2Z)-5-(2,6-dichlorobenzyl)-2-{(2E)-[4-(hexyloxy)benzylidene]hydrazinylidene}-1,3-thiazolidin-4-one
2-[(2E)-3-(4-hexyloxyphenyl)-1,2-diazaprop-2-enylidene]-5-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
5-(2,6-Dichloro-benzyl)-2-[(4-hexyloxy-benzylidene)-hydrazono]-thiazolidin-4-one

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 147771.11
ACD/KOC (pH 5.5): 174537.98
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 147457.33
ACD/KOC (pH 7.4): 174167.38
Polar Surface Area: 88 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 367.2±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-011 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):  0.00029
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -12.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6601
   Biowin2 (Non-Linear Model)     :   0.3880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8398  (months      )
   Biowin4 (Primary Survey Model) :   3.3099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3429
 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):  3.03E-009 Pa (2.27E-011 mm Hg)
  Log Koa (Koawin est  ): 20.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  991 
       Octanol/air (Koa) model:  3.32E+007 
   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 =  63.9403 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.132E+007
      Log Koc:  7.054 

 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 = 3.924 (BCF = 8392)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+011  hours   (6.596E+009 days)
    Half-Life from Model Lake : 1.727E+012  hours   (7.195E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00125         4.02         1000       
   Water     1.19            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 6.15e+003 hr

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