ChemSpider 2D Image | N-(5-Methyl-1,3-thiazol-2-yl)-1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide | C19H15N5OS

N-(5-Methyl-1,3-thiazol-2-yl)-1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID1567619

More details:

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

1H-1,2,4-Triazole-3-carboxamide, N-(5-methyl-2-thiazolyl)-1,5-diphenyl- [ACD/Index Name]
N-(5-Methyl-1,3-thiazol-2-yl)-1,5-diphenyl-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,3-thiazol-2-yl)-1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
N-(5-Méthyl-1,3-thiazol-2-yl)-1,5-diphényl-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]

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

MLS000058132 [DBID]
SMR000067565 [DBID]
ZINC02629117 [DBID]

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: 1.720
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 6.11
ACD/KOC (pH 5.5): 39.93
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 23.69
Polar Surface Area: 101 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 264.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.8993
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -17.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0965
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1046
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7169
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 21.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  2.03E+009 
   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 =   8.9226 E-12 cm3/molecule-sec
      Half-Life =     1.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.385 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    :  2.518E+005
      Log Koc:  5.401 

 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 = 2.698 (BCF = 499.2)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+016  hours   (6.11E+014 days)
    Half-Life from Model Lake :   1.6E+017  hours   (6.666E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       6.93e-009       28.8         1000       
   Water     10.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.24            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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