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

5-methyl-1,2,4-triazole-3,4-diamine

  • Molecular FormulaC3H7N5
  • Average mass113.121 Da
  • Monoisotopic mass113.070145 Da
  • ChemSpider ID499656

More details:

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

21532-07-0 [RN]
4H-1,2,4-Triazole-3,4-diamine, 5-methyl- [ACD/Index Name]
5-methyl-1,2,4-triazole-3,4-diamine
5-Methyl-4H-1,2,4-triazol-3,4-diamin [German] [ACD/IUPAC Name]
5-methyl-4H-1,2,4-triazole-3,4-diamine [ACD/IUPAC Name]
5-Méthyl-4H-1,2,4-triazole-3,4-diamine [French] [ACD/IUPAC Name]
[21532-07-0] [RN]
3-Methyl-4,5-diamino-1,2,4(4H)-triazole
4H-1,2,4-Triazole-3,4-diamine,5-methyl-
5-Methyl-[1,2,4]triazole-3,4-diamine

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

MFCD03789559 [DBID]
ZINC02511426 [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): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.91
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.65
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) =  -0.84

 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):  5.524e+005
       log Kow used: -0.84 (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 :   8.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.524E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5146
   Biowin2 (Non-Linear Model)     :   0.5181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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  ): 9.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.86E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.0791 

 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    :  66.37
      Log Koc:  1.822 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.697E+008  hours   (3.207E+007 days)
    Half-Life from Model Lake : 8.397E+009  hours   (3.499E+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       1.13e-005       1.09e+003    1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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