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Search term: MF = 'C_{3}H_{7}N_{5}'
ChemSpider 2D Image | 1-Methyl-1H-1,2,4-triazole-3,5-diamine | C3H7N5

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

  • Molecular FormulaC3H7N5
  • Average mass113.121 Da
  • Monoisotopic mass113.070145 Da
  • ChemSpider ID373212

More details:

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

1H-1,2,4-Triazole-3,5-diamine, 1-methyl- [ACD/Index Name]
1-Methyl-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
1-Methyl-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
1-Méthyl-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
25688-67-9 [RN]
1H-1,2,4-Triazole-3,5-diamine,1-methyl-
1-methyl-1,2,4-triazole-3,5-diamine
1-methyl-1H-[1,2,4]triazole-3,5-diamine
1-methyl-1H-1,2,4-triazole-3,5-diamin
41656-97-7 [RN]
More...

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

NSC136511 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 387.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 188.0±23.2 °C
    Index of Refraction: 1.792
    Molar Refractivity: 27.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.38
    ACD/LogD (pH 5.5): -1.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.10
    ACD/LogD (pH 7.4): -0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.86
    Polar Surface Area: 83 Å2
    Polarizability: 10.9±0.5 10-24cm3
    Surface Tension: 83.0±7.0 dyne/cm
    Molar Volume: 64.9±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    Subcooled liquid VP: 0.00824 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):  6.599e+005
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.624E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -9.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2262
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0606
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2009
 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):  1.1 Pa (0.00824 mm Hg)
  Log Koa (Koawin est  ): 8.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.86E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2360 E-12 cm3/molecule-sec
      Half-Life =    45.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.02
      Log Koc:  1.813 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+008  hours   (6.375E+006 days)
    Half-Life from Model Lake : 1.669E+009  hours   (6.955E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.7e-005        1.09e+003    1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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