ChemSpider 2D Image | 2-methyl-6-phenylimidazo(2,1-b)-1,3,4-thiadiazole-5-carboxaldehyde dimethylaminoacetohydrazone | C16H18N6OS

2-methyl-6-phenylimidazo(2,1-b)-1,3,4-thiadiazole-5-carboxaldehyde dimethylaminoacetohydrazone

  • Molecular FormulaC16H18N6OS
  • Average mass342.419 Da
  • Monoisotopic mass342.126282 Da
  • ChemSpider ID7863543
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(Dimethylamino)-N'-[(E)-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(Dimethylamino)-N'-[(E)-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(Diméthylamino)-N'-[(E)-(2-méthyl-6-phénylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-methyl-6-phenylimidazo(2,1-b)-1,3,4-thiadiazole-5-carboxaldehyde dimethylaminoacetohydrazone
158530-54-2 [RN]
2-METHYL-6-PHENYLIMIDAZO[2,1-B]-1,3,4-THIADIAZOLE-5-CARBOXALDEHYDE DIMETHYLAMINOACETOHYDRAZONE
2-Mpitc-dmaah
Glycine, N,N-dimethyl-, (2-methyl-6-phenylimidazo(2,1-b)-1,3,4-thiadiazol-5-yl)methylene)hydrazide, (E)-
Glycine, N,N-dimethyl-,[(2-methyl-6-phenylimidazo[2,1-b]-1,3,4-thiadiazol-5-yl)methylene]hydrazide,(E)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.68
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 16.71
ACD/KOC (pH 7.4): 244.51
Polar Surface Area: 103 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 254.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.08E-010 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):  316.4
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -16.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5620
   Biowin2 (Non-Linear Model)     :   0.1544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1348  (months      )
   Biowin4 (Primary Survey Model) :   3.0021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2684
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9696
 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):  4.11E-008 Pa (3.08E-010 mm Hg)
  Log Koa (Koawin est  ): 17.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.1 
       Octanol/air (Koa) model:  1.19E+005 
   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 = 109.5791 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 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    :  4431
      Log Koc:  3.647 

 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 = 0.506 (BCF = 3.206)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.763E+014  hours   (2.401E+013 days)
    Half-Life from Model Lake : 6.287E+015  hours   (2.619E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       8.04e-008       2.34         1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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