ChemSpider 2D Image | N-(2-Furylmethyl)-3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propanamide | C24H27NO3

N-(2-Furylmethyl)-3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propanamide

  • Molecular FormulaC24H27NO3
  • Average mass377.476 Da
  • Monoisotopic mass377.199097 Da
  • ChemSpider ID2229108

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

Benzenepropanamide, N-(2-furanylmethyl)-4-(1-methylethoxy)-β-(4-methylphenyl)- [ACD/Index Name]
N-(2-Furylmethyl)-3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propanamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propanamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-3-(4-isopropoxyphényl)-3-(4-méthylphényl)propanamide [French] [ACD/IUPAC Name]
496774-39-1 [RN]
AC1MG6O5
AGN-PC-0KN0TH
CHEMBL1400284
MLS002546644
MolPort-002-270-389
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537424 [DBID]
SMR000143862 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 580.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.1±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2525.29
    ACD/KOC (pH 5.5): 9483.53
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2525.29
    ACD/KOC (pH 7.4): 9483.53
    Polar Surface Area: 51 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 342.2±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-011  (Modified Grain method)
    Subcooled liquid VP: 7.69E-009 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):  0.1424
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0192
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1029  (months      )
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0230
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3630
 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):  1.03E-006 Pa (7.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93 
       Octanol/air (Koa) model:  530 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7008 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.688E+006
      Log Koc:  6.227 

 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 = 3.331 (BCF = 2145)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.774E+008  hours   (2.406E+007 days)
    Half-Life from Model Lake : 6.299E+009  hours   (2.625E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00114         1.58         1000       
   Water     5.24            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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