ChemSpider 2D Image | N'-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-1-(4-fluorophenyl)-1H-imidazole-5-carbohydrazide | C19H17FN8O2

N'-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-1-(4-fluorophenyl)-1H-imidazole-5-carbohydrazide

  • Molecular FormulaC19H17FN8O2
  • Average mass408.389 Da
  • Monoisotopic mass408.145844 Da
  • ChemSpider ID7447181

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-acetic acid, 5,7-dimethyl-, 2-[[1-(4-fluorophenyl)-1H-imidazol-5-yl]carbonyl]hydrazide [ACD/Index Name]
N'-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-1-(4-fluorophenyl)-1H-imidazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-1-(4-fluorphenyl)-1H-imidazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[2-(5,7-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acétyl]-1-(4-fluorophényl)-1H-imidazole-5-carbohydrazide [French] [ACD/IUPAC Name]

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

ZINC08028170 [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: 107.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.91
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.71
Polar Surface Area: 119 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 269.8±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-017  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  330.8
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0899e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -21.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0929
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6652  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7737
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6973
 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):  7.6E-012 Pa (5.7E-014 mm Hg)
  Log Koa (Koawin est  ): 22.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+005 
       Octanol/air (Koa) model:  7.23E+009 
   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 =  52.1028 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.279E+004
      Log Koc:  4.358 

 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 = 0.124 (BCF = 1.332)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+020  hours   (5.051E+018 days)
    Half-Life from Model Lake : 1.322E+021  hours   (5.51E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.98e-009       4.93         1000       
   Water     46.1            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.73e+003 hr

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