ChemSpider 2D Image | 1-Phenyl-1H-1,2,4-triazole-3,5-diamine | C8H9N5

1-Phenyl-1H-1,2,4-triazole-3,5-diamine

  • Molecular FormulaC8H9N5
  • Average mass175.191 Da
  • Monoisotopic mass175.085800 Da
  • ChemSpider ID88965

More details:

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

14575-59-8 [RN]
1H-1,2,4-Triazole-3,5-diamine, 1-phenyl- [ACD/Index Name]
1-Phenyl-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
1-Phenyl-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
1-Phényl-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
238-615-3 [EINECS]
14802-18-7 [RN]
1H-1,2,4-Triazole-3,5-diamine,1-phenyl-
1-phenyl-1,2,4-triazole-3,5-diamine
1-Phenyl-1H-[1,2,4]triazole-3,5-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_004006 [DBID]
IFLab1_004333 [DBID]
IFLab2_000055 [DBID]
NSC121251 [DBID]
ZINC00039697 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 450.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.0±24.0 °C
    Index of Refraction: 1.752
    Molar Refractivity: 48.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.26
    ACD/KOC (pH 5.5): 58.86
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.76
    ACD/KOC (pH 7.4): 71.97
    Polar Surface Area: 83 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 70.0±7.0 dyne/cm
    Molar Volume: 118.1±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-006  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  3.3e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3648e+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 :   6.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -13.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3247
   Biowin2 (Non-Linear Model)     :   0.1833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0834
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0215
 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):  0.00799 Pa (5.99E-005 mm Hg)
  Log Koa (Koawin est  ): 13.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4873 E-12 cm3/molecule-sec
      Half-Life =     3.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1516
      Log Koc:  3.181 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+012  hours   (4.653E+010 days)
    Half-Life from Model Lake : 1.218E+013  hours   (5.076E+011 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       9.72e-009       73.6         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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