ChemSpider 2D Image | N-[4-(1-Pyrrolidinyl)benzyl]-4H-1,2,4-triazol-4-amine | C13H17N5

N-[4-(1-Pyrrolidinyl)benzyl]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC13H17N5
  • Average mass243.308 Da
  • Monoisotopic mass243.148392 Da
  • ChemSpider ID3914024

More details:

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

4H-1,2,4-Triazol-4-amine, N-[[4-(1-pyrrolidinyl)phenyl]methyl]- [ACD/Index Name]
N-[4-(1-Pyrrolidinyl)benzyl]-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
N-[4-(1-Pyrrolidinyl)benzyl]-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
N-[4-(1-Pyrrolidinyl)benzyl]-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
(4-Pyrrolidin-1-yl-benzyl)-[1,2,4]triazol-4-yl-amine
894757-80-3 [RN]
AC1NGMP2
AGN-PC-0LG7EB
AKOS001482176
AN-465/43421997
More...

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

ZINC07365406 [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: 462.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.4±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 71.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 45.32
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.23
    ACD/KOC (pH 7.4): 97.31
    Polar Surface Area: 46 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 192.1±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-006  (Modified Grain method)
    Subcooled liquid VP: 3.74E-005 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):  1057
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.573E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -9.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4265
   Biowin2 (Non-Linear Model)     :   0.0648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0240
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2987
 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):  0.00499 Pa (3.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.0551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8205 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.639E+004
      Log Koc:  4.215 

 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 = 0.550 (BCF = 3.551)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+008  hours   (8.382E+006 days)
    Half-Life from Model Lake : 2.194E+009  hours   (9.144E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       5.13e-005       1.27         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement