ChemSpider 2D Image | 5-tert-butyl-1,3,4-oxadiazol-2-amine | C6H11N3O

5-tert-butyl-1,3,4-oxadiazol-2-amine

  • Molecular FormulaC6H11N3O
  • Average mass141.171 Da
  • Monoisotopic mass141.090210 Da
  • ChemSpider ID10437232

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

1,3,4-Oxadiazol-2-amine, 5-(1,1-dimethylethyl)- [ACD/Index Name]
5-(2-Methyl-2-propanyl)-1,3,4-oxadiazol-2-amin [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-1,3,4-oxadiazol-2-amine [ACD/IUPAC Name]
5-(2-Méthyl-2-propanyl)-1,3,4-oxadiazol-2-amine [French] [ACD/IUPAC Name]
5-tert-butyl-1,3,4-oxadiazol-2-amine
69741-92-0 [RN]
[69741-92-0] [RN]
1,3,4-Oxadiazol-2-amine, 5-(1,1-dimethylethyl)- (9CI)
1,3,4-Oxadiazol-2-amine,5-(1,1-dimethylethyl)-(9CI)
2-Amino-5-t-butyl-1,3,4-oxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09261284 [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: 242.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.9±3.0 kJ/mol
    Flash Point: 100.3±22.6 °C
    Index of Refraction: 1.497
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.33
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 48.34
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 48.34
    Polar Surface Area: 65 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 127.6±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) =  0.54
    Log Kow (Exper. database match) =  0.48
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0035  (Modified Grain method)
    Subcooled liquid VP: 0.0109 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):  3.222e+004
       log Kow used: 0.48 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9686e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (exp database)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2627
   Biowin2 (Non-Linear Model)     :   0.0675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2033
   Biowin6 (MITI Non-Linear Model):   0.0896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0147
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 7.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  6.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.000556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5018 E-12 cm3/molecule-sec
      Half-Life =     2.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.78
      Log Koc:  1.274 

 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: 0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.665E+005  hours   (1.111E+004 days)
    Half-Life from Model Lake : 2.908E+006  hours   (1.212E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0354          57           1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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