ChemSpider 2D Image | N-(5-Propyl-1,3,4-thiadiazol-2-yl)isonicotinamide | C11H12N4OS

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

  • Molecular FormulaC11H12N4OS
  • Average mass248.304 Da
  • Monoisotopic mass248.073181 Da
  • ChemSpider ID803525

More details:

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

4-Pyridinecarboxamide, N-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
4-pyridinecarboxamide, N-[(2E)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]-
N-(5-Propyl-1,3,4-thiadiazol-2-yl)isonicotinamid [German] [ACD/IUPAC Name]
N-(5-Propyl-1,3,4-thiadiazol-2-yl)isonicotinamide [ACD/IUPAC Name]
N-(5-Propyl-1,3,4-thiadiazol-2-yl)isonicotinamide [French] [ACD/IUPAC Name]
N-[(2E)-5-Propyl-1,3,4-thiadiazol-2(3H)-ylidene]isonicotinamide
378207-05-7 [RN]
4-Pyridinecarboxamide, N-(5-propyl-1,3,4-thiadiazol-2-yl)- (9CI)
4-pyridinecarboxamide,n-(5-propyl-1,3,4-thiadiazol-2-yl)-
N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000112222 [DBID]
SMR000108136 [DBID]
ZINC00508335 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 67.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.17
    ACD/KOC (pH 5.5): 127.77
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.00
    ACD/KOC (pH 7.4): 82.82
    Polar Surface Area: 96 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 186.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  2325
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.818E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.7527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0936
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3522
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5022 E-12 cm3/molecule-sec
      Half-Life =     3.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.2
      Log Koc:  2.090 

 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 = 0.217 (BCF = 1.648)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+012  hours   (4.271E+010 days)
    Half-Life from Model Lake : 1.118E+013  hours   (4.659E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.24e-008       73.3         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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