ChemSpider 2D Image | N-(2-Furylmethyl)-2-methyl-2-propanamine | C9H15NO

N-(2-Furylmethyl)-2-methyl-2-propanamine

  • Molecular FormulaC9H15NO
  • Average mass153.221 Da
  • Monoisotopic mass153.115356 Da
  • ChemSpider ID3909914

More details:

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

115881-56-6 [RN]
2-Furanmethanamine, N-(1,1-dimethylethyl)- [ACD/Index Name]
N-(2-Furylmethyl)-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-methyl-2-propanamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-methylpropan-2-amine
N-(furan-2-ylmethyl)-2-methylpropan-2-amine
(tert-butyl)(2-furylmethyl)amine
[115881-56-6] [RN]
2-Furanmethanamine,N-(1,1-dimethylethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD07410473 [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: 188.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.5±3.0 kJ/mol
    Flash Point: 67.7±20.4 °C
    Index of Refraction: 1.470
    Molar Refractivity: 45.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.27
    Polar Surface Area: 25 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 29.3±3.0 dyne/cm
    Molar Volume: 163.4±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.499  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8665
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -3.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6445
   Biowin2 (Non-Linear Model)     :   0.5547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3274
   Biowin6 (MITI Non-Linear Model):   0.1840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1468
 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):  60.7 Pa (0.455 mm Hg)
  Log Koa (Koawin est  ): 6.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-008 
       Octanol/air (Koa) model:  3.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-006 
       Mackay model           :  3.96E-006 
       Octanol/air (Koa) model:  2.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8244 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1189
      Log Koc:  3.075 

 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 = 1.046 (BCF = 11.11)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      232.1  hours   (9.67 days)
    Half-Life from Model Lake :       2636  hours   (109.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0876          1.49         1000       
   Water     26.4            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 857 hr

    Click to predict properties on the Chemicalize site


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