ChemSpider 2D Image | 4-(4-Chlorophenyl)-2-[(2E)-2-(2-thienylmethylene)hydrazino]-1,3-thiazole | C14H10ClN3S2

4-(4-Chlorophenyl)-2-[(2E)-2-(2-thienylmethylene)hydrazino]-1,3-thiazole

  • Molecular FormulaC14H10ClN3S2
  • Average mass319.832 Da
  • Monoisotopic mass319.000458 Da
  • ChemSpider ID7887082

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxaldehyde, 2-[4-(4-chlorophenyl)-2-thiazolyl]hydrazone [ACD/Index Name]
4-(4-Chlorophenyl)-2-[(2E)-2-(2-thienylmethylene)hydrazino]-1,3-thiazole [ACD/IUPAC Name]
4-(4-Chlorophényl)-2-[(2E)-2-(2-thiénylméthylène)hydrazino]-1,3-thiazole [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-2-[(2E)-2-(2-thienylmethylen)hydrazino]-1,3-thiazol [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±29.6 °C
Index of Refraction: 1.720
Molar Refractivity: 88.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1681.76
ACD/KOC (pH 5.5): 7080.78
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1688.67
ACD/KOC (pH 7.4): 7109.85
Polar Surface Area: 94 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 224.9±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-009  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  1.549
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.853E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -9.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1772
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  5.05E-005 Pa (3.79E-007 mm Hg)
  Log Koa (Koawin est  ): 13.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.682 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4744 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.155E+005
      Log Koc:  5.062 

 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 = 2.710 (BCF = 513.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+008  hours   (4.826E+006 days)
    Half-Life from Model Lake : 1.264E+009  hours   (5.265E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000249        9.01         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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