ChemSpider 2D Image | N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-6-methylheptyl]acetamide | C24H35NO3

N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-6-methylheptyl]acetamide

  • Molecular FormulaC24H35NO3
  • Average mass385.540 Da
  • Monoisotopic mass385.261688 Da
  • ChemSpider ID4171045

More details:

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

Acetamide, N-(2-furanylmethyl)-N-[6-methyl-3-[4-(1-methylethoxy)phenyl]heptyl]- [ACD/Index Name]
N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-6-methylheptyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-6-methylheptyl]acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-N-[3-(4-isopropoxyphényl)-6-méthylheptyl]acétamide [French] [ACD/IUPAC Name]
848995-04-0 [RN]
AC1NLVBQ
AGN-PC-0KBGJU
MCULE-6783085625
MolPort-002-624-905
N-(furan-2-ylmethyl)-N-[(3S)-6-methyl-3-(4-propan-2-yloxyphenyl)heptyl]acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.0±30.1 °C
    Index of Refraction: 1.516
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11222.73
    ACD/KOC (pH 5.5): 27583.51
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11222.74
    ACD/KOC (pH 7.4): 27583.54
    Polar Surface Area: 43 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 377.2±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-007 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):  0.009025
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1600  (months      )
   Biowin4 (Primary Survey Model) :   3.5055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0226
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9361
 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):  3.75E-005 Pa (2.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0801 
       Octanol/air (Koa) model:  85.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.743 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.2188 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.04E+006
      Log Koc:  6.017 

 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 = 4.367 (BCF = 2.328e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.322E+006  hours   (1.801E+005 days)
    Half-Life from Model Lake : 4.715E+007  hours   (1.964E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.00248         1.49         1000       
   Water     1.58            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

    Click to predict properties on the Chemicalize site


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