ChemSpider 2D Image | 4-(3-Phenyl-1,2,4-thiadiazol-5-yl)-N-(3-pyridinyl)-1-piperazinecarboxamide | C18H18N6OS

4-(3-Phenyl-1,2,4-thiadiazol-5-yl)-N-(3-pyridinyl)-1-piperazinecarboxamide

  • Molecular FormulaC18H18N6OS
  • Average mass366.440 Da
  • Monoisotopic mass366.126282 Da
  • ChemSpider ID9727132

More details:

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

1-Piperazinecarboxamide, 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-3-pyridinyl- [ACD/Index Name]
4-(3-Phenyl-1,2,4-thiadiazol-5-yl)-N-(3-pyridinyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(3-Phenyl-1,2,4-thiadiazol-5-yl)-N-(3-pyridinyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(3-Phényl-1,2,4-thiadiazol-5-yl)-N-(3-pyridinyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
CHEMBL513553
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513553/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 10.65
ACD/KOC (pH 5.5): 148.94
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.41
ACD/KOC (pH 7.4): 341.15
Polar Surface Area: 102 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 265.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-012  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  19.78
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1341.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.289E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -17.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3414
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9424  (months      )
   Biowin4 (Primary Survey Model) :   3.0172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3435
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7184
 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):  7.91E-008 Pa (5.93E-010 mm Hg)
  Log Koa (Koawin est  ): 19.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.9 
       Octanol/air (Koa) model:  1.78E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9704 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.839E+004
      Log Koc:  4.265 

 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 = 1.460 (BCF = 28.87)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.141E+015  hours   (2.142E+014 days)
    Half-Life from Model Lake : 5.609E+016  hours   (2.337E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.8e-009        5.84         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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