ChemSpider 2D Image | 1-(5-Thiophen-2-yl-1-p-tolyl-1H-[1,2,4]triazol-3-yl)-ethanone | C15H13N3OS

1-(5-Thiophen-2-yl-1-p-tolyl-1H-[1,2,4]triazol-3-yl)-ethanone

  • Molecular FormulaC15H13N3OS
  • Average mass283.348 Da
  • Monoisotopic mass283.077942 Da
  • ChemSpider ID2269161

More details:

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

1-(5-Thiophen-2-yl-1-p-tolyl-1H-[1,2,4]triazol-3-yl)-ethanone
1-[1-(4-Methylphenyl)-5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[1-(4-Methylphenyl)-5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanone [ACD/IUPAC Name]
1-[1-(4-Méthylphényl)-5-(2-thiényl)-1H-1,2,4-triazol-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-(4-methylphenyl)-5-(2-thienyl)-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
1-[1-(4-methylphenyl)-5-(thiophen-2-yl)-1H-1,2,4-triazol-3-yl]ethanone
1-[1-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethanone
1-Ethanone, 1-[1-(4-methylphenyl)-5-(2-thienyl)-1H-1,2,4-triazol-3-yl]-
3-acetyl-1-(4-methylphenyl)-5-(2-thienyl)-1,2,4-triazole
847467-98-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4015/0171251 [DBID]
AN-465/43336747 [DBID]
BAS 12414570 [DBID]
ZINC04488474 [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: 488.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.1±29.3 °C
Index of Refraction: 1.677
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.90
ACD/KOC (pH 5.5): 1385.51
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.90
ACD/KOC (pH 7.4): 1385.51
Polar Surface Area: 76 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 218.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  60.53
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6742
   Biowin2 (Non-Linear Model)     :   0.2910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0863
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6752
 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):  0.000111 Pa (8.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  8.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0463 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.204E+004
      Log Koc:  4.506 

 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 = 0.627 (BCF = 4.238)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+009  hours   (8.812E+007 days)
    Half-Life from Model Lake : 2.307E+010  hours   (9.613E+008 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       8.47e-006       12.2         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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