ChemSpider 2D Image | N-(5-Methyl-1,3,4-thiadiazol-2-yl)isonicotinamide | C9H8N4OS

N-(5-Methyl-1,3,4-thiadiazol-2-yl)isonicotinamide

  • Molecular FormulaC9H8N4OS
  • Average mass220.251 Da
  • Monoisotopic mass220.041885 Da
  • ChemSpider ID646528

More details:






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

4-Pyridinecarboxamide, N-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
4-pyridinecarboxamide, N-[(2Z)-5-methyl-1,3,4-thiadiazol-2(3H)-ylidene]-
N-(5-Methyl-1,3,4-thiadiazol-2-yl)isonicotinamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,3,4-thiadiazol-2-yl)isonicotinamide [ACD/IUPAC Name]
N-(5-Méthyl-1,3,4-thiadiazol-2-yl)isonicotinamide [French] [ACD/IUPAC Name]
N-[(2Z)-5-Methyl-1,3,4-thiadiazol-2(3H)-ylidene]isonicotinamide
313517-48-5 [RN]
c9h8n4os
N-(5-Methyl-[1,3,4]thiadiazol-2-yl)-isonicotinamide
N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0000568 [DBID]
MLS000534157 [DBID]
SMR000141594 [DBID]
ZINC00175613 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.35
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 32.00
Polar Surface Area: 96 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 153.7±3.0 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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-008  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  1115
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1049e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.432E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -13.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.8193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2244
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1558
 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):  0.000126 Pa (9.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1733 E-12 cm3/molecule-sec
      Half-Life =     9.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.56
      Log Koc:  1.539 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+012  hours   (7.085E+010 days)
    Half-Life from Model Lake : 1.855E+013  hours   (7.729E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.52e-008       219          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr




                    

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