ChemSpider 2D Image | 2-(oxan-4-yl)ethan-1-amine | C7H15NO

2-(oxan-4-yl)ethan-1-amine

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID2053622

More details:

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

2-(oxan-4-yl)ethan-1-amine
2-(Tetrahydro-2H-pyran-4-yl)ethanamin [German] [ACD/IUPAC Name]
2-(Tetrahydro-2H-pyran-4-yl)ethanamine [ACD/IUPAC Name]
2-(Tétrahydro-2H-pyran-4-yl)éthanamine [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanamine, tetrahydro- [ACD/Index Name]
2-tetrahydro-2H-pyran-4-ylethylamine
4-(2-AMINOETHYL)TETRAHYDROPYRAN
65412-03-5 [RN]
MFCD02179433 [MDL number]
[65412-03-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
e2 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 200.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.7±3.0 kJ/mol
    Flash Point: 74.2±13.1 °C
    Index of Refraction: 1.453
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.04
    ACD/LogD (pH 5.5): -2.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 35 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 138.7±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.509  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.72e+005
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7293e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-008  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.031E-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:  -6.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.2413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5527
   Biowin6 (MITI Non-Linear Model):   0.5199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3675
 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):  61.9 Pa (0.464 mm Hg)
  Log Koa (Koawin est  ): 6.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-008 
       Octanol/air (Koa) model:  2.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-006 
       Mackay model           :  3.88E-006 
       Octanol/air (Koa) model:  0.000175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7645 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.04
      Log Koc:  1.592 

 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:  2.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.278E+004  hours   (1366 days)
    Half-Life from Model Lake : 3.577E+005  hours   (1.491E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       0.255           4.37         1000       
   Water     39.5            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 462 hr

    Click to predict properties on the Chemicalize site


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