ChemSpider 2D Image | 1-{7-Methyl-2-[(4-nitrobenzyl)sulfanyl][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone | C15H13N5O3S

1-{7-Methyl-2-[(4-nitrobenzyl)sulfanyl][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID5991830

More details:

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

1-{7-Methyl-2-[(4-nitrobenzyl)sulfanyl][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanon [German] [ACD/IUPAC Name]
1-{7-Methyl-2-[(4-nitrobenzyl)sulfanyl][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone [ACD/IUPAC Name]
1-{7-Méthyl-2-[(4-nitrobenzyl)sulfanyl][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[7-methyl-2-[[(4-nitrophenyl)methyl]thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl]- [ACD/Index Name]
1-[7-Methyl-2-(4-nitro-benzylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-ethanone
1-[7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
1-{7-methyl-2-[(4-nitrobenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
878994-13-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC05426268 [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: 1.727
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.55
    ACD/KOC (pH 5.5): 826.67
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.55
    ACD/KOC (pH 7.4): 826.67
    Polar Surface Area: 131 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 64.3±7.0 dyne/cm
    Molar Volume: 228.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-010  (Modified Grain method)
    Subcooled liquid VP: 2.82E-008 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):  11.03
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1121.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -14.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3405
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1735  (months      )
   Biowin4 (Primary Survey Model) :   3.1532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3519
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7057
 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):  3.76E-006 Pa (2.82E-008 mm Hg)
  Log Koa (Koawin est  ): 17.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  5.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3353 E-12 cm3/molecule-sec
      Half-Life =     1.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7387
      Log Koc:  3.868 

 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 = 0.624 (BCF = 4.203)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+013  hours   (6.367E+011 days)
    Half-Life from Model Lake : 1.667E+014  hours   (6.946E+012 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       1.68e-008       24.8         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement