ChemSpider 2D Image | 1-Methyl-N-[(oxolan-2-yl)methyl]piperidin-4-amine | C11H22N2O

1-Methyl-N-[(oxolan-2-yl)methyl]piperidin-4-amine

  • Molecular FormulaC11H22N2O
  • Average mass198.305 Da
  • Monoisotopic mass198.173218 Da
  • ChemSpider ID2404274

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

(1-Methyl-piperidin-4-yl)-(tetrahydro-furan-2-ylmethyl)-amine
(1-Methyl-piperidin-4-yl)-(tetrahydro-furan-2-yl-methyl)-amine
1-Methyl-N-(tetrahydro-2-furanylmethyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-Methyl-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine [ACD/IUPAC Name]
1-Méthyl-N-(tétrahydro-2-furanylméthyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-Methyl-N-[(oxolan-2-yl)methyl]piperidin-4-amine
1-Methyl-N-[(tetrahydro-2-furanyl)methyl]-4-piperidinamine
416869-66-4 [RN]
4-Piperidinamine, 1-methyl-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
(1-methylpiperidin-4-yl)-(tetrahydro-furan-2-ylmethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05372535 [DBID]
MFCD01454093 [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: 289.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 128.6±23.2 °C
    Index of Refraction: 1.509
    Molar Refractivity: 58.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): -2.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 25 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 37.7±5.0 dyne/cm
    Molar Volume: 194.7±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00228  (Modified Grain method)
    Subcooled liquid VP: 0.00597 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):  8.667e+004
       log Kow used: 0.84 (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 :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.864E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2543
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1335
 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):  0.796 Pa (0.00597 mm Hg)
  Log Koa (Koawin est  ): 10.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-006 
       Octanol/air (Koa) model:  0.00322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000136 
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8598 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.2
      Log Koc:  2.377 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.391E+007  hours   (2.663E+006 days)
    Half-Life from Model Lake : 6.972E+008  hours   (2.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00017         1.21         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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