ChemSpider 2D Image | 3-TERT-BUTYL-5-ISOXAZOLAMINE | C7H12N2O

3-TERT-BUTYL-5-ISOXAZOLAMINE

  • Molecular FormulaC7H12N2O
  • Average mass140.183 Da
  • Monoisotopic mass140.094955 Da
  • ChemSpider ID1570764

More details:

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

3-(2-Methyl-2-propanyl)-1,2-oxazol-5-amin [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)-1,2-oxazol-5-amine [ACD/IUPAC Name]
3-(2-Méthyl-2-propanyl)-1,2-oxazol-5-amine [French] [ACD/IUPAC Name]
3-tert-butyl-1,2-oxazol-5-amine
3-TERT-BUTYL-5-ISOXAZOLAMINE
3-tert-Butyl-isoxazol-5-ylamine
5-Isoxazolamine, 3-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD05266697 [MDL number]
(2R,3S)-2-[(2-aminoacetyl)amino]-3-hydroxy-butanoic acid
??3-tert-butyl-1,2-oxazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10320855 [DBID]
CCRIS 4693 [DBID]
MLS000389001 [DBID]
SMR000255175 [DBID]
ZINC02633232 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 248.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 103.9±24.0 °C
    Index of Refraction: 1.496
    Molar Refractivity: 39.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.40
    ACD/KOC (pH 5.5): 100.55
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.40
    ACD/KOC (pH 7.4): 100.55
    Polar Surface Area: 52 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 134.4±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0956  (Modified Grain method)
    Subcooled liquid VP: 0.132 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):  7785
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2631
   Biowin2 (Non-Linear Model)     :   0.0684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2145
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1101
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 6.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  1.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.3
      Log Koc:  2.239 

 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 = 0.229 (BCF = 1.696)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+004  hours   (558.7 days)
    Half-Life from Model Lake : 1.464E+005  hours   (6099 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0881          1.28         1000       
   Water     45.2            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 669 hr

    Click to predict properties on the Chemicalize site


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