ChemSpider 2D Image | 1-Methylazetidin-3-ol | C4H9NO

1-Methylazetidin-3-ol

  • Molecular FormulaC4H9NO
  • Average mass87.120 Da
  • Monoisotopic mass87.068413 Da
  • ChemSpider ID10385454

More details:

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

111043-48-2 [RN]
1-Methylazetidin-3-ol
1-Methyl-3-azetidinol [ACD/IUPAC Name]
1-methyl-3-azetidinyloxy
1-Methyl-azetidin-3-ol
1-methylazetidin-3-ol(wx642150)
1-METHYLAZETIDIN-3-OL|1-METHYLAZETIDIN-3-OL
1-methylazetidin-3-yloxy
3-Azetidinol, 1-methyl- [ACD/Index Name]
3-Hydroxy-1-methylazetidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 116.3±33.0 °C at 760 mmHg
    Vapour Pressure: 9.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.3±6.0 kJ/mol
    Flash Point: 50.7±19.5 °C
    Index of Refraction: 1.512
    Molar Refractivity: 23.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -3.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.28
    Polar Surface Area: 23 Å2
    Polarizability: 9.4±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 79.0±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-010  atm-m3/mole
   Group Method:   2.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6595
   Biowin2 (Non-Linear Model)     :   0.6607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5816
   Biowin6 (MITI Non-Linear Model):   0.6314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3862
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  293 Pa (2.2 mm Hg)
  Log Koa (Koawin est  ): 6.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-008 
       Octanol/air (Koa) model:  5.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-007 
       Mackay model           :  8.18E-007 
       Octanol/air (Koa) model:  4.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2642 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.637
      Log Koc:  0.214 

 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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.904E+006  hours   (7.934E+004 days)
    Half-Life from Model Lake : 2.077E+007  hours   (8.655E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00673         10.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

    Click to predict properties on the Chemicalize site


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