ChemSpider 2D Image | 2-[(2E)-2-(2,4-Dimethylbenzylidene)hydrazino]-4-(4-fluorophenyl)-1,3-thiazole | C18H16FN3S

2-[(2E)-2-(2,4-Dimethylbenzylidene)hydrazino]-4-(4-fluorophenyl)-1,3-thiazole

  • Molecular FormulaC18H16FN3S
  • Average mass325.403 Da
  • Monoisotopic mass325.104889 Da
  • ChemSpider ID7943345

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(2,4-Dimethylbenzyliden)hydrazino]-4-(4-fluorphenyl)-1,3-thiazol [German] [ACD/IUPAC Name]
2-[(2E)-2-(2,4-Dimethylbenzylidene)hydrazino]-4-(4-fluorophenyl)-1,3-thiazole [ACD/IUPAC Name]
2-[(2E)-2-(2,4-Diméthylbenzylidène)hydrazino]-4-(4-fluorophényl)-1,3-thiazole [French] [ACD/IUPAC Name]
Benzaldehyde, 2,4-dimethyl-, 2-[4-(4-fluorophenyl)-2-thiazolyl]hydrazone [ACD/Index Name]
N-[(2,4-DIMETHYLPHENYL)METHYLIDENEAMINO]-4-(4-FLUOROPHENYL)-1,3-THIAZOL-2-AMINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.7±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 94.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2785.47
ACD/KOC (pH 5.5): 10134.57
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2822.42
ACD/KOC (pH 7.4): 10269.00
Polar Surface Area: 66 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 266.6±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-009  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  0.2805
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1080
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9234  (months      )
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0997
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6378
 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):  6.31E-005 Pa (4.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  34.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8838 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.702E+005
      Log Koc:  5.756 

 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 = 3.350 (BCF = 2237)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+007  hours   (1.38E+006 days)
    Half-Life from Model Lake : 3.612E+008  hours   (1.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000379        11.2         1000       
   Water     5.08            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  27              1.3e+004     0          
     Persistence Time: 3.86e+003 hr

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