ChemSpider 2D Image | (3-methyloxetan-3-yl)methanamine | C5H11NO

(3-methyloxetan-3-yl)methanamine

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID11521970

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

(3-methyloxetan-3-yl)methanamine
1-(3-Methyl-3-oxetanyl)methanamin [German] [ACD/IUPAC Name]
1-(3-Methyl-3-oxetanyl)methanamine [ACD/IUPAC Name]
1-(3-Méthyl-3-oxétanyl)méthanamine [French] [ACD/IUPAC Name]
1-(3-Methyloxetan-3-yl)methanamine
153209-97-3 [RN]
3-Oxetanemethanamine, 3-methyl- [ACD/Index Name]
MFCD08703640 [MDL number]
(3-methyl-3-oxetanyl)methanamine
(3-methyloxetan-3-yl)methylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 134.5±13.0 °C at 760 mmHg
    Vapour Pressure: 8.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 37.2±3.0 kJ/mol
    Flash Point: 35.5±13.1 °C
    Index of Refraction: 1.450
    Molar Refractivity: 28.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -3.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 35 Å2
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 105.2±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01  (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: -0.15 (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 :   1.15E-008  atm-m3/mole
   Group Method:   3.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3219
   Biowin2 (Non-Linear Model)     :   0.0780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7793  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6029
   Biowin6 (MITI Non-Linear Model):   0.6306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1283
 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):  985 Pa (7.39 mm Hg)
  Log Koa (Koawin est  ): 6.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-009 
       Octanol/air (Koa) model:  3.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-007 
       Mackay model           :  2.44E-007 
       Octanol/air (Koa) model:  2.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7757 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.388
      Log Koc:  0.973 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.12E+004  hours   (2134 days)
    Half-Life from Model Lake : 5.587E+005  hours   (2.328E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.21            7.18         1000       
   Water     40.6            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 505 hr

    Click to predict properties on the Chemicalize site


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