ChemSpider 2D Image | 1-(pyrrolidin-2-ylmethyl)-1,2,4-triazole | C7H12N4

1-(pyrrolidin-2-ylmethyl)-1,2,4-triazole

  • Molecular FormulaC7H12N4
  • Average mass152.197 Da
  • Monoisotopic mass152.106201 Da
  • ChemSpider ID21267489

More details:

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

1-(2-Pyrrolidinylmethyl)-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-(2-Pyrrolidinylmethyl)-1H-1,2,4-triazole [ACD/IUPAC Name]
1-(2-Pyrrolidinylméthyl)-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
1-[(pyrrolidin-2-yl)methyl]-1H-1,2,4-triazole
1018170-67-6 [RN]
1H-1,2,4-Triazole, 1-(2-pyrrolidinylmethyl)- [ACD/Index Name]
1-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole
1604277-60-2 [RN]
1604410-34-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 305.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.5±25.7 °C
    Index of Refraction: 1.682
    Molar Refractivity: 42.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.81
    ACD/LogD (pH 5.5): -3.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 43 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 113.0±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0028  (Modified Grain method)
    Subcooled liquid VP: 0.0113 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):  6.612e+005
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.481E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -6.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8289
   Biowin2 (Non-Linear Model)     :   0.8762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8873  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4301
   Biowin6 (MITI Non-Linear Model):   0.2885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5279
 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):  1.51 Pa (0.0113 mm Hg)
  Log Koa (Koawin est  ): 6.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-006 
       Octanol/air (Koa) model:  9.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-005 
       Mackay model           :  0.000159 
       Octanol/air (Koa) model:  7.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3646 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1874
      Log Koc:  3.273 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.504E+004  hours   (3960 days)
    Half-Life from Model Lake : 1.037E+006  hours   (4.32E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.122           2.84         1000       
   Water     41.1            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 482 hr

    Click to predict properties on the Chemicalize site


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