ChemSpider 2D Image | 3,5-Dimethyl-4-(pyrrolidin-2-yl)isoxazole | C9H14N2O

3,5-Dimethyl-4-(pyrrolidin-2-yl)isoxazole

  • Molecular FormulaC9H14N2O
  • Average mass166.220 Da
  • Monoisotopic mass166.110611 Da
  • ChemSpider ID21267048

More details:

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

1018128-26-1 [RN]
3,5-Dimethyl-4-(2-pyrrolidinyl)-1,2-oxazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-4-(2-pyrrolidinyl)-1,2-oxazole [ACD/IUPAC Name]
3,5-Diméthyl-4-(2-pyrrolidinyl)-1,2-oxazole [French] [ACD/IUPAC Name]
3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole
3,5-Dimethyl-4-(pyrrolidin-2-yl)isoxazole
Isoxazole, 3,5-dimethyl-4-(2-pyrrolidinyl)- [ACD/Index Name]
[1018128-26-1] [RN]
3,5-dimethyl-4-(2-pyrrolidinyl)isoxazole
3,5-dimethyl-4-pyrrolidin-2-yl-1,2-oxazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09859204 [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: 290.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.4±24.0 °C
    Index of Refraction: 1.499
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): -1.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.43
    Polar Surface Area: 38 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 157.5±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0054  (Modified Grain method)
    Subcooled liquid VP: 0.0161 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):  5.147e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9316
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3833
   Biowin6 (MITI Non-Linear Model):   0.2746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0571
 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):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Koawin est  ): 7.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  8.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.000698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2211 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2835
      Log Koc:  3.453 

 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 = 0.295 (BCF = 1.97)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.633E+004  hours   (2347 days)
    Half-Life from Model Lake : 6.146E+005  hours   (2.561E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0898          2.7          1000       
   Water     40.3            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 846 hr

    Click to predict properties on the Chemicalize site


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