ChemSpider 2D Image | (OXOLAN-2-YLMETHYL)(PROPYL)AMINE | C8H17NO

(OXOLAN-2-YLMETHYL)(PROPYL)AMINE

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID2396855

More details:

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

(OXOLAN-2-YLMETHYL)(PROPYL)AMINE
[(oxolan-2-yl)methyl](propyl)amine
2-Furanmethanamine, tetrahydro-N-propyl- [ACD/Index Name]
7179-87-5 [RN]
N-((tetrahydrofuran-2-yl)methyl)propan-1-amine
N-(Tetrahydro-2-furanylmethyl)-1-propanamin [German] [ACD/IUPAC Name]
N-(Tetrahydro-2-furanylmethyl)-1-propanamine [ACD/IUPAC Name]
N-(Tétrahydro-2-furanylméthyl)-1-propanamine [French] [ACD/IUPAC Name]
N-(tetrahydrofuran-2-ylmethyl)propan-1-amine
Tetrahydro-N-propyl-2-furanmethanamine
More...

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

BAS 02984503 [DBID]
CCRIS 4693 [DBID]
MFCD03210940 [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: 198.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 75.7±9.3 °C
    Index of Refraction: 1.444
    Molar Refractivity: 42.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): -1.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 21 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 159.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.448  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.029e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3025e+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 :   4.46E-008  atm-m3/mole
   Group Method:   2.13E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -5.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4858
   Biowin2 (Non-Linear Model)     :   0.2067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5411
   Biowin6 (MITI Non-Linear Model):   0.4718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4339
 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):  54.5 Pa (0.409 mm Hg)
  Log Koa (Koawin est  ): 7.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-008 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-006 
       Mackay model           :  4.4E-006 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1052 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.1
      Log Koc:  1.733 

 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 = 0.325 (BCF = 2.115)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+004  hours   (654.7 days)
    Half-Life from Model Lake : 1.715E+005  hours   (7146 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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           2.44         1000       
   Water     38.1            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 416 hr

    Click to predict properties on the Chemicalize site


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