ChemSpider 2D Image | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide | C19H16FN5OS

N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC19H16FN5OS
  • Average mass381.427 Da
  • Monoisotopic mass381.105957 Da
  • ChemSpider ID4994234

More details:






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

1H-1,2,3-Triazole-4-carboxamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-1-(2-fluorophenyl)-5-methyl- [ACD/Index Name]
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-fluorphenyl)-5-methyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-1-(2-fluorophényl)-5-méthyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1-(2-Fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (3-cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-amide
878735-02-5 [RN]
c19h16fn5os
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

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

ASN 12972500 [DBID]
ZINC04938568 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.726
Molar Refractivity: 103.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 185.93
ACD/KOC (pH 5.5): 1446.90
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 42.86
ACD/KOC (pH 7.4): 333.55
Polar Surface Area: 112 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 259.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  2.887
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1302 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.363E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3278
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7379  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0537
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9653
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 16.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  1.27E+004 
   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 = 116.7806 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   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    :  2.308E+005
      Log Koc:  5.363 

 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 = 1.892 (BCF = 78.05)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+012  hours   (4.292E+010 days)
    Half-Life from Model Lake : 1.124E+013  hours   (4.682E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.65e-005       1.38         1000       
   Water     5.16            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.36e+003 hr




                    

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