ChemSpider 2D Image | (furan-2-ylmethyl)(3-methylbutyl)amine | C10H17NO

(furan-2-ylmethyl)(3-methylbutyl)amine

  • Molecular FormulaC10H17NO
  • Average mass167.248 Da
  • Monoisotopic mass167.131012 Da
  • ChemSpider ID11860165

More details:

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

(furan-2-ylmethyl)(3-methylbutyl)amine
[(furan-2-yl)methyl](3-methylbutyl)amine
2-Furanmethanamine, N-(3-methylbutyl)- [ACD/Index Name]
N-(2-Furylmethyl)-3-methyl-1-butanamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-3-methyl-1-butanamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-3-méthyl-1-butanamine [French] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)-3-methylbutan-1-amine
(2-furylmethyl)(3-methylbutyl)amine
4462-11-7 [RN]
N-(2-Furylmethyl)-N-(3-methylbutyl)amine

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

07.11.4462 [DBID]
MFCD09047460 [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: 215.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.2±3.0 kJ/mol
    Flash Point: 84.1±20.4 °C
    Index of Refraction: 1.469
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.52
    Polar Surface Area: 25 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 180.3±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.126  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2643
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4419.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -3.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.8511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2658
   Biowin6 (MITI Non-Linear Model):   0.1746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4467
 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):  15.6 Pa (0.117 mm Hg)
  Log Koa (Koawin est  ): 6.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  9.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-006 
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  7.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.1404 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2835
      Log Koc:  3.453 

 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 = 1.453 (BCF = 28.36)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      183.3  hours   (7.639 days)
    Half-Life from Model Lake :       2108  hours   (87.85 days)

 Removal In Wastewater Treatment:
    Total removal:               4.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.147           1.37         1000       
   Water     26              360          1000       
   Soil      73.6            720          1000       
   Sediment  0.302           3.24e+003    0          
     Persistence Time: 449 hr

    Click to predict properties on the Chemicalize site


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