ChemSpider 2D Image | 2-[(2E)-2-(3-Chlorobenzylidene)hydrazino]-4-methyl-1,3-thiazole | C11H10ClN3S

2-[(2E)-2-(3-Chlorobenzylidene)hydrazino]-4-methyl-1,3-thiazole

  • Molecular FormulaC11H10ClN3S
  • Average mass251.735 Da
  • Monoisotopic mass251.028397 Da
  • ChemSpider ID7856644

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(3-Chlorbenzyliden)hydrazino]-4-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-[(2E)-2-(3-Chlorobenzylidene)hydrazino]-4-methyl-1,3-thiazole [ACD/IUPAC Name]
2-[(2E)-2-(3-Chlorobenzylidène)hydrazino]-4-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-, 2-(4-methyl-2-thiazolyl)hydrazone [ACD/Index Name]
[(1E)-2-(3-chlorophenyl)-1-azavinyl](4-methyl(1,3-thiazol-2-yl))amine
2-[(2E)-2-(3-chlorobenzylidene)hydrazinyl]-4-methyl-1,3-thiazole
N-[(E)-(3-chlorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 397.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.9±28.4 °C
Index of Refraction: 1.654
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 337.37
ACD/KOC (pH 5.5): 2198.68
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.72
ACD/KOC (pH 7.4): 2363.84
Polar Surface Area: 66 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 189.8±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-006  (Modified Grain method)
    Subcooled liquid VP: 6.77E-005 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):  29.33
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.092E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5000
   Biowin2 (Non-Linear Model)     :   0.1187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0422
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3820
 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):  0.00903 Pa (6.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  0.0617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3180 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9130
      Log Koc:  3.960 

 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 = 1.912 (BCF = 81.66)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.887E+006  hours   (1.619E+005 days)
    Half-Life from Model Lake :  4.24E+007  hours   (1.767E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0018          22.7         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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