ChemSpider 2D Image | N-{4-[(1-Naphthylmethyl)amino]benzyl}-1H-1,2,4-triazol-3-amine | C20H19N5

N-{4-[(1-Naphthylmethyl)amino]benzyl}-1H-1,2,4-triazol-3-amine

  • Molecular FormulaC20H19N5
  • Average mass329.398 Da
  • Monoisotopic mass329.164032 Da
  • ChemSpider ID744204

More details:

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

1H-1,2,4-Triazol-5-amine, N-[[4-[(1-naphthalenylmethyl)amino]phenyl]methyl]- [ACD/Index Name]
N-{4-[(1-Naphthylmethyl)amino]benzyl}-1H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
N-{4-[(1-Naphthylmethyl)amino]benzyl}-1H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
N-{4-[(1-Naphthylmethyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
N-{4-[(1-Naphtylméthyl)amino]benzyl}-1H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
{4-[(Naphthalen-1-ylmethyl)-amino]-benzyl}-(2H-[1,2,4]triazol-3-yl)-amine
1-naphthylmethyl-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenyl]amine
708992-41-0 [RN]
N-(1-naphthylmethyl)-N-{4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenyl}amine
N-[[4-(naphthalen-1-ylmethylamino)phenyl]methyl]-1H-1,2,4-triazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42165768 [DBID]
BAS 09090504 [DBID]
MLS000527788 [DBID]
SMR000120362 [DBID]
TimTec1_008508 [DBID]
ZINC00386364 [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: 602.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.4±34.3 °C
    Index of Refraction: 1.766
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 400.06
    ACD/KOC (pH 5.5): 2488.78
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 427.15
    ACD/KOC (pH 7.4): 2657.31
    Polar Surface Area: 66 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 70.7±3.0 dyne/cm
    Molar Volume: 248.6±3.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.95E-009 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):  5.697
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1232
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2013  (months      )
   Biowin4 (Primary Survey Model) :   3.1557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5960
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8794
 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):  3.93E-007 Pa (2.95E-009 mm Hg)
  Log Koa (Koawin est  ): 17.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63 
       Octanol/air (Koa) model:  5.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2038 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.52E+006
      Log Koc:  6.182 

 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 = 2.149 (BCF = 141)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+012  hours   (7.569E+010 days)
    Half-Life from Model Lake : 1.982E+013  hours   (8.257E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.28e-006       2.05         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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