ChemSpider 2D Image | N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2-thiophenecarboxamide | C13H11N5OS

N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2-thiophenecarboxamide

  • Molecular FormulaC13H11N5OS
  • Average mass285.324 Da
  • Monoisotopic mass285.068420 Da
  • ChemSpider ID579294

More details:

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

2-Thiophenecarboxamide, N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)- [ACD/Index Name]
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2-thiophenecarboxamide
N-(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(5-Amino-1-phényl-1H-1,2,4-triazol-3-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
877793-91-4 [RN]
AC1LDEK5
AGN-PC-0JUMOY
CHEMBL1364704
HMS2346H23
More...

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

MLS000081559 [DBID]
SMR000047023 [DBID]
ZINC04295327 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.765
    Molar Refractivity: 78.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.27
    ACD/KOC (pH 5.5): 289.12
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.30
    ACD/KOC (pH 7.4): 289.54
    Polar Surface Area: 114 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 189.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-009 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):  495.8
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1325.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.217E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -17.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7162
   Biowin2 (Non-Linear Model)     :   0.8235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1020
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5549
 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):  1.17E-006 Pa (8.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  1.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1748 E-12 cm3/molecule-sec
      Half-Life =     0.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6666
      Log Koc:  3.824 

 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 = 0.633 (BCF = 4.299)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.087E+015  hours   (1.703E+014 days)
    Half-Life from Model Lake : 4.458E+016  hours   (1.858E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.82e-010       21.1         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement