ChemSpider 2D Image | N-(2-Furylmethyl)-N-[3-(2-furyl)-4-methylpentyl]acetamide | C17H23NO3

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

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID2953576

More details:

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

Acetamide, N-(2-furanylmethyl)-N-[3-(2-furanyl)-4-methylpentyl]- [ACD/Index Name]
N-(2-Furylmethyl)-N-[3-(2-furyl)-4-methylpentyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-N-[3-(2-furyl)-4-methylpentyl]acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-N-[3-(2-furyl)-4-méthylpentyl]acétamide [French] [ACD/IUPAC Name]
896077-36-4 [RN]
AC1MWEDM
AGN-PC-0KBDL3
MolPort-002-637-153
N-(furan-2-ylmethyl)-N-(3-furan-2-yl-4-methylpentyl)acetamide
N-(furan-2-ylmethyl)-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: 1.1±0.1 g/cm3
    Boiling Point: 390.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.2±26.5 °C
    Index of Refraction: 1.513
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 435.43
    ACD/KOC (pH 5.5): 2694.91
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 435.43
    ACD/KOC (pH 7.4): 2694.91
    Polar Surface Area: 47 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 269.6±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  5.664
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8746
   Biowin2 (Non-Linear Model)     :   0.8973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0111
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7457
 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):  0.00409 Pa (3.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000733 
       Octanol/air (Koa) model:  0.0398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0258 
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.4317 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.338E+004
      Log Koc:  4.921 

 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 = 2.363 (BCF = 230.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.917E+005  hours   (2.882E+004 days)
    Half-Life from Model Lake : 7.545E+006  hours   (3.144E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00878         1.13         1000       
   Water     12.1            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement