ChemSpider 2D Image | 4-(1,2,4-triazol-1-yl)aniline | C8H8N4

4-(1,2,4-triazol-1-yl)aniline

  • Molecular FormulaC8H8N4
  • Average mass160.176 Da
  • Monoisotopic mass160.074890 Da
  • ChemSpider ID642980

More details:






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

4-(1,2,4-triazol-1-yl)aniline
4-(1H-1,2,4-Triazol-1-yl)anilin [German] [ACD/IUPAC Name]
4-(1H-1,2,4-Triazol-1-yl)aniline [ACD/IUPAC Name]
4-(1H-1,2,4-Triazol-1-yl)aniline [French] [ACD/IUPAC Name]
6523-49-5 [RN]
Benzenamine, 4-(1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
Phenylamine, 4-[1,2,4]triazol-1-yl-
[6523-49-5] [RN]
1-(4-Aminophenyl)-1,2,4-triazole
1-(4'-AMINOPHENYL)-1,2,4-TRIAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00171470 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0066013.P001 [DBID]
ZERO/005288 [DBID]
ZINC00153516 [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: 375.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.8±28.4 °C
Index of Refraction: 1.689
Molar Refractivity: 46.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.61
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.19
Polar Surface Area: 57 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 121.2±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000671 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):  5.775e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6335e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4375
   Biowin2 (Non-Linear Model)     :   0.2363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1272
   Biowin6 (MITI Non-Linear Model):   0.0689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  0.0895 Pa (0.000671 mm Hg)
  Log Koa (Koawin est  ): 10.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  0.00377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0024 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  917.2
      Log Koc:  2.962 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.781E+008  hours   (1.575E+007 days)
    Half-Life from Model Lake : 4.124E+009  hours   (1.718E+008 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       2.72e-005       3.33         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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