ChemSpider 2D Image | 3-(2-Furyl)-6-methyl-N-(1-phenylethyl)-1-heptanamine | C20H29NO

3-(2-Furyl)-6-methyl-N-(1-phenylethyl)-1-heptanamine

  • Molecular FormulaC20H29NO
  • Average mass299.450 Da
  • Monoisotopic mass299.224915 Da
  • ChemSpider ID4087857

More details:

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

2-Furanpropanamine, γ-(3-methylbutyl)-N-(1-phenylethyl)- [ACD/Index Name]
3-(2-Furyl)-6-methyl-N-(1-phenylethyl)-1-heptanamin [German] [ACD/IUPAC Name]
3-(2-Furyl)-6-methyl-N-(1-phenylethyl)-1-heptanamine [ACD/IUPAC Name]
3-(2-Furyl)-6-méthyl-N-(1-phényléthyl)-1-heptanamine [French] [ACD/IUPAC Name]
3-(2-Furyl)-6-methyl-N-(1-phenylethyl)heptan-1-amine
(3-Furan-2-yl-6-methyl-heptyl)-(1-phenyl-ethyl)-amine
3-(furan-2-yl)-6-methyl-N-(1-phenylethyl)heptan-1-amine
893687-20-2 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 375.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.9±24.6 °C
    Index of Refraction: 1.516
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 6.46
    ACD/KOC (pH 5.5): 18.01
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 64.35
    ACD/KOC (pH 7.4): 179.48
    Polar Surface Area: 25 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 308.5±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-006  (Modified Grain method)
    Subcooled liquid VP: 5.13E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5037
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.014E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9416
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0490
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1192
 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):  0.00684 Pa (5.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4991 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.111E+006
      Log Koc:  6.046 

 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 = 4.167 (BCF = 1.47e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        976  hours   (40.67 days)
    Half-Life from Model Lake : 1.079E+004  hours   (449.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0219          1.27         1000       
   Water     3.04            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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