ChemSpider 2D Image | 3-(3,5-dimethyl-4-isoxazolyl)propylamine | C8H14N2O

3-(3,5-dimethyl-4-isoxazolyl)propylamine

  • Molecular FormulaC8H14N2O
  • Average mass154.210 Da
  • Monoisotopic mass154.110611 Da
  • ChemSpider ID12952360

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

3-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-propanamin [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-propanamine [ACD/IUPAC Name]
3-(3,5-Diméthyl-1,2-oxazol-4-yl)-1-propanamine [French] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1,2-oxazol-4-yl)propan-1-amine
3-(3,5-dimethyl-4-isoxazolyl)propylamine
3-(3,5-Dimethylisoxazol-4-yl)propan-1-amine
3-(3,5-Dimethyl-isoxazol-4-yl)-propylamine
4-Isoxazolepropanamine, 3,5-dimethyl- [ACD/Index Name]
771572-98-6 [RN]
[3-(3,5-dimethylisoxazol-4-yl)propyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06213632 [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: 270.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 117.2±24.0 °C
    Index of Refraction: 1.495
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): -2.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 52 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 151.0±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0285  (Modified Grain method)
    Subcooled liquid VP: 0.0527 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):  5.028e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26470 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9920
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4127
   Biowin6 (MITI Non-Linear Model):   0.2969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2000
 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):  7.03 Pa (0.0527 mm Hg)
  Log Koa (Koawin est  ): 7.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  1.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  0.000816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6179 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1961
      Log Koc:  3.293 

 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 = 0.353 (BCF = 2.255)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.269E+004  hours   (2195 days)
    Half-Life from Model Lake : 5.749E+005  hours   (2.395E+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       0.118           5.88         1000       
   Water     37.7            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 946 hr

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