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Search term: MF = 'C_{25}H_{17}N_{5}O_{2}'
ChemSpider 2D Image | (1-Cyano-2-indolizinyl)methyl 1,5-diphenyl-1H-1,2,4-triazole-3-carboxylate | C25H17N5O2

(1-Cyano-2-indolizinyl)methyl 1,5-diphenyl-1H-1,2,4-triazole-3-carboxylate

  • Molecular FormulaC25H17N5O2
  • Average mass419.435 Da
  • Monoisotopic mass419.138214 Da
  • ChemSpider ID11751687

More details:

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

(1-Cyan-2-indolizinyl)methyl-1,5-diphenyl-1H-1,2,4-triazol-3-carboxylat [German] [ACD/IUPAC Name]
(1-Cyano-2-indolizinyl)methyl 1,5-diphenyl-1H-1,2,4-triazole-3-carboxylate [ACD/IUPAC Name]
1,5-Diphényl-1H-1,2,4-triazole-3-carboxylate de (1-cyano-2-indolizinyl)méthyle [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxylic acid, 1,5-diphenyl-, (1-cyano-2-indolizinyl)methyl ester [ACD/Index 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: 1.686
Molar Refractivity: 123.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2743.54
ACD/KOC (pH 5.5): 10063.27
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2743.54
ACD/KOC (pH 7.4): 10063.27
Polar Surface Area: 85 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 323.7±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-011 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):  0.2017
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -18.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2852
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0055
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 22.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  7.62E+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 =  49.1053 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.614 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    :  9.166E+006
      Log Koc:  6.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.722 (BCF = 527.4)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.526E+016  hours   (2.302E+015 days)
    Half-Life from Model Lake : 6.028E+017  hours   (2.512E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       6.99e-009       5.23         1000       
   Water     10.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.64            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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