ChemSpider 2D Image | 1-(2-Phenyl-2H-[1,2,4]triazol-3-ylmethyl)-pyrrolidin-2-one | C13H14N4O

1-(2-Phenyl-2H-[1,2,4]triazol-3-ylmethyl)-pyrrolidin-2-one

  • Molecular FormulaC13H14N4O
  • Average mass242.277 Da
  • Monoisotopic mass242.116760 Da
  • ChemSpider ID560809

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

1-(2-Phenyl-2H-[1,2,4]triazol-3-ylmethyl)-pyrrolidin-2-one
1-[(1-Phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[(1-Phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[(1-Phényl-1H-1,2,4-triazol-5-yl)méthyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]- [ACD/Index Name]
1-((1-PHENYL-1H-1,2,4-TRIAZOL-5-YL)METHYL)-2-PYRROLIDIN-1-YLNE
1-((1-Phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinone
1-[(1-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-one
1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
2-Pyrrolidinone, 1-((1-phenyl-1H-1,2,4-triazol-5-yl)methyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/01728006 [DBID]
BAS 03439487 [DBID]
BIM-0003776.P001 [DBID]
BRN 5573998 [DBID]
CBMicro_003754 [DBID]
MLS000032140 [DBID]
SMR000012376 [DBID]
ZINC00351774 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.7±29.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 69.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.04
    ACD/KOC (pH 5.5): 77.12
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.04
    ACD/KOC (pH 7.4): 77.14
    Polar Surface Area: 51 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 184.7±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-008  (Modified Grain method)
    Subcooled liquid VP: 3.33E-006 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):  7849
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.919E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -12.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9704
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1708
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4536
 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):  0.000444 Pa (3.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00676 
       Octanol/air (Koa) model:  9.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.196 
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8986 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.845E+004
      Log Koc:  4.266 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.465E+011  hours   (1.444E+010 days)
    Half-Life from Model Lake :  3.78E+012  hours   (1.575E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.69e-008       8.88         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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