ChemSpider 2D Image | (5Z)-2-Methyl-3-phenyl-1,2,4-thiadiazol-5(2H)-imine | C9H9N3S

(5Z)-2-Methyl-3-phenyl-1,2,4-thiadiazol-5(2H)-imine

  • Molecular FormulaC9H9N3S
  • Average mass191.253 Da
  • Monoisotopic mass191.051712 Da
  • ChemSpider ID8550740

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-Methyl-3-phenyl-1,2,4-thiadiazol-5(2H)-imin [German] [ACD/IUPAC Name]
(5Z)-2-Methyl-3-phenyl-1,2,4-thiadiazol-5(2H)-imine [ACD/IUPAC Name]
(5Z)-2-Méthyl-3-phényl-1,2,4-thiadiazol-5(2H)-imine [French] [ACD/IUPAC Name]
1,2,4-Thiadiazol-5(2H)-imine, 2-methyl-3-phenyl-, (5Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 268.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 116.2±22.6 °C
Index of Refraction: 1.683
Molar Refractivity: 55.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.68
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 7.4): 88.17
Polar Surface Area: 65 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 146.3±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000411 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):  274.6
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  710.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.170E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -6.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7846
   Biowin2 (Non-Linear Model)     :   0.8901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  0.0548 Pa (0.000411 mm Hg)
  Log Koa (Koawin est  ): 9.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-005 
       Octanol/air (Koa) model:  0.000845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00197 
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.0633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5606 E-12 cm3/molecule-sec
      Half-Life =     1.924 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5122
      Log Koc:  3.709 

 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 = 1.326 (BCF = 21.17)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.672E+005  hours   (1.113E+004 days)
    Half-Life from Model Lake : 2.915E+006  hours   (1.215E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0532          46.2         1000       
   Water     18.2            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 751 hr

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