ChemSpider 2D Image | N-Benzyl-1-(5-methyl-2-furyl)-3-buten-1-amine | C16H19NO

N-Benzyl-1-(5-methyl-2-furyl)-3-buten-1-amine

  • Molecular FormulaC16H19NO
  • Average mass241.328 Da
  • Monoisotopic mass241.146667 Da
  • ChemSpider ID2096613

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

212117-20-9 [RN]
2-Furanmethanamine, 5-methyl-N-(phenylmethyl)-α-2-propen-1-yl- [ACD/Index Name]
benzyl[1-(5-methylfuran-2-yl)but-3-en-1-yl]amine
Benzyl-[1-(5-methyl-furan-2-yl)-but-3-enyl]-amine
N-Benzyl-1-(5-methyl-2-furyl)-3-buten-1-amin [German] [ACD/IUPAC Name]
N-Benzyl-1-(5-methyl-2-furyl)-3-buten-1-amine [ACD/IUPAC Name]
N-Benzyl-1-(5-méthyl-2-furyl)-3-butén-1-amine [French] [ACD/IUPAC Name]
N-Benzyl-1-(5-methyl-2-furyl)but-3-en-1-amine
benzyl [1-(5-methylfuran-2-yl)but-3-enyl]amine
benzyl [1-(5-methylfuran-2-yl)-but-3-enyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00443075 [DBID]
Maybridge3_003390 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 315.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 144.8±24.6 °C
    Index of Refraction: 1.545
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 2.20
    ACD/KOC (pH 5.5): 15.31
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 102.51
    ACD/KOC (pH 7.4): 711.73
    Polar Surface Area: 25 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 236.2±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000324 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):  44.89
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.641E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -5.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9692
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1290
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0229
 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):  0.0432 Pa (0.000324 mm Hg)
  Log Koa (Koawin est  ): 9.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-005 
       Octanol/air (Koa) model:  0.000759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0025 
       Mackay model           :  0.00552 
       Octanol/air (Koa) model:  0.0572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.5393 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+005
      Log Koc:  5.050 

 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 = 2.706 (BCF = 508.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4374  hours   (182.3 days)
    Half-Life from Model Lake : 4.785E+004  hours   (1994 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0386          0.97         1000       
   Water     15.5            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  9.71            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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