ChemSpider 2D Image | N-Benzyl-N-[3-(2-furyl)-4-methylpentyl]acetamide | C19H25NO2

N-Benzyl-N-[3-(2-furyl)-4-methylpentyl]acetamide

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID2986788

More details:

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

Acetamide, N-[3-(2-furanyl)-4-methylpentyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-[3-(2-furyl)-4-methylpentyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-N-[3-(2-furyl)-4-methylpentyl]acetamide [ACD/IUPAC Name]
N-Benzyl-N-[3-(2-furyl)-4-méthylpentyl]acétamide [French] [ACD/IUPAC Name]
858758-80-2 [RN]
AC1MWZM0
AGN-PC-0K8UXH
MolPort-002-519-012
N-benzyl-N-[(3R)-3-(furan-2-yl)-4-methylpentyl]acetamide
N-benzyl-N-[(3S)-3-(furan-2-yl)-4-methylpentyl]acetamide
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 413.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.9±26.8 °C
    Index of Refraction: 1.531
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 533.81
    ACD/KOC (pH 5.5): 3117.94
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 533.81
    ACD/KOC (pH 7.4): 3117.95
    Polar Surface Area: 33 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 286.8±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  1.434
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6016 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9979
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7183
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6403 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.538E+005
      Log Koc:  5.187 

 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 = 2.849 (BCF = 706)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.987E+005  hours   (2.911E+004 days)
    Half-Life from Model Lake : 7.622E+006  hours   (3.176E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00932         1.95         1000       
   Water     10.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  9.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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