ChemSpider 2D Image | dipropyl-4H-1,2,4-triazol-4-amine | C8H16N4

dipropyl-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC8H16N4
  • Average mass168.239 Da
  • Monoisotopic mass168.137497 Da
  • ChemSpider ID2039479

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

3,5-Dipropyl-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3,5-Dipropyl-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3,5-Dipropyl-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
46054-70-0 [RN]
4H-1,2,4-Triazol-4-amine, 3,5-dipropyl- [ACD/Index Name]
dipropyl-4H-1,2,4-triazol-4-amine
3,5-di(n-propyl)-4-amino-1,2,4-triazole
3,5-DI-N-PROPYL-1,2,4-TRIAZOL-4-YLAMINE
3,5-dipropyl-1,2,4-triazol-4-amine
3,5-DIPROPYL-1,2,4-TRIAZOL-4-YLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02568832 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.3±23.2 °C
Index of Refraction: 1.569
Molar Refractivity: 48.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 72.38
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.42
Polar Surface Area: 57 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 148.0±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000502  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  4152
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28775 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -6.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7768
   Biowin2 (Non-Linear Model)     :   0.8549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1999
   Biowin6 (MITI Non-Linear Model):   0.1567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4853
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 7.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  1.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0298 E-12 cm3/molecule-sec
      Half-Life =     2.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5044
      Log Koc:  3.703 

 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 = 0.363 (BCF = 2.306)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.674E+004  hours   (4031 days)
    Half-Life from Model Lake : 1.055E+006  hours   (4.398E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0906          51           1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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