ChemSpider 2D Image | 3,5-Diisopropyl-1H-1,2,4-triazole | C8H15N3

3,5-Diisopropyl-1H-1,2,4-triazole

  • Molecular FormulaC8H15N3
  • Average mass153.225 Da
  • Monoisotopic mass153.126602 Da
  • ChemSpider ID13496937

More details:






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

1H-1,2,4-Triazole, 3,5-bis(1-methylethyl)- [ACD/Index Name]
3,5-Diisopropyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
3,5-Diisopropyl-1H-1,2,4-triazole [ACD/IUPAC Name]
3,5-Diisopropyl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 3,5-bis(1-methylethyl)- (9CI)
1H-1,2,4-TRIAZOLE,3,5-BIS(ISOPROPYL)-
204714-20-5 [RN]
3,5-bis(propan-2-yl)-4H-1,2,4-triazole
MFCD22056436

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 281.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 121.7±15.6 °C
Index of Refraction: 1.498
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.28
ACD/KOC (pH 5.5): 195.88
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.56
ACD/KOC (pH 7.4): 200.59
Polar Surface Area: 42 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 154.3±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00252  (Modified Grain method)
    Subcooled liquid VP: 0.00659 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):  1070
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3908.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.748E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -3.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7839
   Biowin2 (Non-Linear Model)     :   0.8794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2384
   Biowin6 (MITI Non-Linear Model):   0.2150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3551
 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):  0.879 Pa (0.00659 mm Hg)
  Log Koa (Koawin est  ): 5.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-006 
       Octanol/air (Koa) model:  1.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6491 E-12 cm3/molecule-sec
      Half-Life =     2.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 0.956 (BCF = 9.032)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.7  hours   (5.277 days)
    Half-Life from Model Lake :       1485  hours   (61.89 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            55.2         1000       
   Water     27.9            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 842 hr




                    

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