ChemSpider 2D Image | N~3~-(3,4-Dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine | C10H13N5

N3-(3,4-Dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine

  • Molecular FormulaC10H13N5
  • Average mass203.244 Da
  • Monoisotopic mass203.117096 Da
  • ChemSpider ID3721330

More details:

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

1H-1,2,4-Triazole-3,5-diamine, N3-(3,4-dimethylphenyl)- [ACD/Index Name]
N3-(3,4-Dimethylphenyl)-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
N3-(3,4-Dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
N3-(3,4-Diméthylphényl)-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
(3-amino(1H-1,2,4-triazol-5-yl))(3,4-dimethylphenyl)amine
3-Amino-5-(3,4-dimethylphenylamino)-1H-1,2,4-triazole
5-N-(3,4-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
885267-43-6 [RN]
JS-014C
MFCD03788385 [MDL number]
More...

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

ZINC00153677 [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: 438.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.7±31.5 °C
    Index of Refraction: 1.703
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.43
    ACD/KOC (pH 5.5): 224.37
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.99
    ACD/KOC (pH 7.4): 264.22
    Polar Surface Area: 80 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 70.7±3.0 dyne/cm
    Molar Volume: 155.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-007  (Modified Grain method)
    Subcooled liquid VP: 6.69E-006 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):  1144
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.283E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2926
   Biowin2 (Non-Linear Model)     :   0.0733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1003
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7494
 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):  0.000892 Pa (6.69E-006 mm Hg)
  Log Koa (Koawin est  ): 13.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  3.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4437
      Log Koc:  3.647 

 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 = 0.712 (BCF = 5.15)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.521E+009  hours   (2.717E+008 days)
    Half-Life from Model Lake : 7.114E+010  hours   (2.964E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.51e-006       1.28         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement