ChemSpider 2D Image | (5-Isobutylisoxazol-3-yl)methanamine | C8H14N2O

(5-Isobutylisoxazol-3-yl)methanamine

  • Molecular FormulaC8H14N2O
  • Average mass154.210 Da
  • Monoisotopic mass154.110611 Da
  • ChemSpider ID12952264

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

(5-Isobutylisoxazol-3-yl)methanamine
[(5-Isobutylisoxazol-3-yl)methyl]amine
1-(5-Isobutyl-1,2-oxazol-3-yl)methanamin [German] [ACD/IUPAC Name]
1-(5-Isobutyl-1,2-oxazol-3-yl)methanamine [ACD/IUPAC Name]
1-(5-Isobutyl-1,2-oxazol-3-yl)méthanamine [French] [ACD/IUPAC Name]
1-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanamine
3-Isoxazolemethanamine, 5-(2-methylpropyl)- [ACD/Index Name]
893639-01-5 [RN]
(5-isobutylisoxazol-3-yl)methylamine
[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08701261 [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: 256.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 109.0±23.2 °C
    Index of Refraction: 1.490
    Molar Refractivity: 43.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.25
    ACD/KOC (pH 7.4): 32.20
    Polar Surface Area: 52 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 151.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0645  (Modified Grain method)
    Subcooled liquid VP: 0.0925 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):  1.307e+005
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -6.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8826
   Biowin2 (Non-Linear Model)     :   0.9246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4638
 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):  12.3 Pa (0.0925 mm Hg)
  Log Koa (Koawin est  ): 7.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-007 
       Octanol/air (Koa) model:  2.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.79E-006 
       Mackay model           :  1.95E-005 
       Octanol/air (Koa) model:  0.000219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7435 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1882
      Log Koc:  3.275 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.38E+004  hours   (1825 days)
    Half-Life from Model Lake : 4.779E+005  hours   (1.991E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.188           2.86         1000       
   Water     39.9            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 451 hr

    Click to predict properties on the Chemicalize site


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