ChemSpider 2D Image | 2-(Benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C20H18N6O3S

2-(Benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC20H18N6O3S
  • Average mass422.460 Da
  • Monoisotopic mass422.116119 Da
  • ChemSpider ID4806542

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 1,7-dihydro-5-methyl-7-(4-nitrophenyl)-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(Benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-5-méthyl-7-(4-nitrophényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
2-(benzylthio)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
536983-83-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 646.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.7±34.3 °C
    Index of Refraction: 1.753
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.06
    ACD/KOC (pH 5.5): 387.31
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.28
    ACD/KOC (pH 7.4): 390.32
    Polar Surface Area: 154 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 68.7±7.0 dyne/cm
    Molar Volume: 278.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-017  (Modified Grain method)
    Subcooled liquid VP: 7.33E-014 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):  2.256
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  462.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -21.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5796
   Biowin2 (Non-Linear Model)     :   0.2673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0638  (months      )
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9697
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6404
 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):  9.77E-012 Pa (7.33E-014 mm Hg)
  Log Koa (Koawin est  ): 24.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+005 
       Octanol/air (Koa) model:  8.18E+011 
   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 = 120.6864 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  3.044E+006
      Log Koc:  6.483 

 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 = 1.647 (BCF = 44.36)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+020  hours   (6.085E+018 days)
    Half-Life from Model Lake : 1.593E+021  hours   (6.638E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.24e-009       1.35         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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