ChemSpider 2D Image | N-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylacrylamide | C26H21N5O

N-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylacrylamide

  • Molecular FormulaC26H21N5O
  • Average mass419.478 Da
  • Monoisotopic mass419.174622 Da
  • ChemSpider ID5218121

More details:

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

2-Propenamide, N-(1,7-dihydro-5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenyl- [ACD/Index Name]
N-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylacrylamid [German] [ACD/IUPAC Name]
N-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylacrylamide [ACD/IUPAC Name]
N-(5,7-Diphényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phénylacrylamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.680
Molar Refractivity: 126.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.93
ACD/KOC (pH 5.5): 3461.83
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 627.22
ACD/KOC (pH 7.4): 3496.93
Polar Surface Area: 69 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 335.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-017  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  1.392
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -18.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6501
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6962
 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):  1.24E-011 Pa (9.28E-014 mm Hg)
  Log Koa (Koawin est  ): 22.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+005 
       Octanol/air (Koa) model:  6.21E+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 = 166.7143 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 169.3743 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.700000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.952E+007
      Log Koc:  7.695 

 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 = 2.204 (BCF = 160.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+017  hours   (8.766E+015 days)
    Half-Life from Model Lake : 2.295E+018  hours   (9.563E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       9.69e-007       0.845        1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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