ChemSpider 2D Image | ethyl(oxolan-2-ylmethyl)amine | C7H15NO

ethyl(oxolan-2-ylmethyl)amine

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID88759

More details:

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

230-543-0 [EINECS]
2-Furanmethanamine, N-ethyltetrahydro- [ACD/Index Name]
7179-86-4 [RN]
ethyl(oxolan-2-ylmethyl)amine
ethyl[(oxolan-2-yl)methyl]amine
N-((tetrahydrofuran-2-yl)methyl)ethanamine
N-(Tetrahydro-2-furanylmethyl)ethanamin [German] [ACD/IUPAC Name]
N-(Tetrahydro-2-furanylmethyl)ethanamine [ACD/IUPAC Name]
N-(Tétrahydro-2-furanylméthyl)éthanamine [French] [ACD/IUPAC Name]
N-(tetrahydrofuran-2-ylmethyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00069031 [DBID]
NSC97515 [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: 177.4±13.0 °C at 760 mmHg
    Vapour Pressure: 1.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.4±3.0 kJ/mol
    Flash Point: 64.1±9.3 °C
    Index of Refraction: 1.440
    Molar Refractivity: 37.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.11
    ACD/LogD (pH 5.5): -2.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 21 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 142.7±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.807e+005
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1525e+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 :   3.36E-008  atm-m3/mole
   Group Method:   1.51E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -5.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.702
      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)    :   0.5334
   Biowin6 (MITI Non-Linear Model):   0.4657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4079
 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):  148 Pa (1.11 mm Hg)
  Log Koa (Koawin est  ): 6.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-007 
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  9.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9585 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.33
      Log Koc:  1.467 

 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:  3.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+004  hours   (825.3 days)
    Half-Life from Model Lake : 2.162E+005  hours   (9007 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       0.236           2.52         1000       
   Water     42              360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 407 hr

    Click to predict properties on the Chemicalize site


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