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Search term: IXZULIBIAFGNBS-UHFFFAOYAS
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Inherent Properties, Identifiers and References
ChemSpider ID: 1234981
Empirical Formula: C15H16ClN3O2S
Molecular Weight: 337.8244
Nominal Mass: 337 Da
Average Mass: 337.8244 Da
Monoisotopic Mass: 337.065174 Da
Systematic Name: ethyl 2-[1-(4-chlorophenyl)ethylidenehydrazono]-3-methyl-thiazole​-4-carboxylate
SMILES: Clc2ccc(C(=NN=C1S\C=C(/N1C)C(=O)OCC)C)cc2
InChI: InChI=1/C15H16ClN3O2S/c1-4-21-14(20)13-9-22-15(19(13)3)18-17-10(2​)11-5-7-12(16)8-6-11/h5-9H,4H2,1-3H3
InChIKey: IXZULIBIAFGNBS-UHFFFAOYAS
Std. InChI: InChI=1S/C15H16ClN3O2S/c1-4-21-14(20)13-9-22-15(19(13)3)18-17-10(​2)11-5-7-12(16)8-6-11/h5-9H,4H2,1-3H3
Std. InChIKey: IXZULIBIAFGNBS-UHFFFAOYSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 3.44 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.44 ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 5.5): 242.15 ACD/BCF (pH 7.4): 242.71
ACD/KOC (pH 5.5): 1769.48 ACD/KOC (pH 7.4): 1773.56
#H bond acceptors: 5 #H bond donors: 0
#Freely Rotating Bonds: 5 Polar Surface Area: 79.56 Å2
Index of Refraction: 1.608 Molar Refractivity: 90.73 cm3
Molar Volume: 262.2 cm3 Polarizability: 35.97 10-24cm3
Surface Tension: 44.7 dyne/cm Density: 1.28 g/cm3
Flash Point: 227 °C Enthalpy of Vaporization: 71.09 kJ/mol
Boiling Point: 451.8 °C at 760 mmHg Vapour Pressure: 2.37E-08 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 3.07E-006 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):  0.8691
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.751E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5785
   Biowin2 (Non-Linear Model)     :   0.5685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1467
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0623
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6883 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.449E+004
      Log Koc:  4.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.840 (BCF = 692)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.605E+006  hours   (2.335E+005 days)
    Half-Life from Model Lake : 6.114E+007  hours   (2.548E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00169         2.78         1000       
   Water     9.8             900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.23            8.1e+003     0          
     Persistence Time: 2e+003 hr