ChemSpider 2D Image | N-Methyl-3-azetidinamine | C4H10N2

N-Methyl-3-azetidinamine

  • Molecular FormulaC4H10N2
  • Average mass86.136 Da
  • Monoisotopic mass86.084396 Da
  • ChemSpider ID8262506

More details:

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

3-Azetidinamine, N-methyl- [ACD/Index Name]
N-Methyl-3-azetidinamin [German] [ACD/IUPAC Name]
N-Methyl-3-azetidinamine [ACD/IUPAC Name]
N-Méthyl-3-azétidinamine [French] [ACD/IUPAC Name]
[247069-31-4] [RN]
136293-86-2 [RN]
247069-31-4 [RN]
261896-48-4 [RN]
959957-92-7 [RN]
MFCD12547445 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 120.5±8.0 °C at 760 mmHg
    Vapour Pressure: 15.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.9±3.0 kJ/mol
    Flash Point: 14.7±10.2 °C
    Index of Refraction: 1.474
    Molar Refractivity: 25.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.00
    ACD/LogD (pH 5.5): -3.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 24 Å2
    Polarizability: 10.2±0.5 10-24cm3
    Surface Tension: 30.2±5.0 dyne/cm
    Molar Volume: 91.8±5.0 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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31  (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: -0.87 (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 :   2.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.285E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0142
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0577  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5748
   Biowin6 (MITI Non-Linear Model):   0.4583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9105
 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):  899 Pa (6.74 mm Hg)
  Log Koa (Koawin est  ): 6.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-009 
       Octanol/air (Koa) model:  3.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.67E-007 
       Octanol/air (Koa) model:  2.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8907 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.49
      Log Koc:  1.686 

 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: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.47E+005  hours   (1.029E+004 days)
    Half-Life from Model Lake : 2.695E+006  hours   (1.123E+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       0.0455          2.76         1000       
   Water     40              360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 536 hr

    Click to predict properties on the Chemicalize site


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