ChemSpider 2D Image | N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]propanamide | C27H33NO4

N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]propanamide

  • Molecular FormulaC27H33NO4
  • Average mass435.555 Da
  • Monoisotopic mass435.240967 Da
  • ChemSpider ID2997092

More details:

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

N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]propanamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]propanamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-N-[3-(4-isopropoxyphényl)-3-(2-méthoxyphényl)propyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-furanylmethyl)-N-[3-(2-methoxyphenyl)-3-[4-(1-methylethoxy)phenyl]propyl]- [ACD/Index Name]
384363-21-7 [RN]
N-(furan-2-ylmethyl)-N-[3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide
N-(FURAN-2-YLMETHYL)-N-[3-(4-ISOPROPOXYPHENYL)-3-(2-METHOXYPHENYL)PROPYL]PROPANAMIDE
N-[(FURAN-2-YL)METHYL]-N-[3-(2-METHOXYPHENYL)-3-[4-(PROPAN-2-YLOXY)PHENYL]PROPYL]PROPANAMIDE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 586.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.6±30.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9330.98
    ACD/KOC (pH 5.5): 24169.27
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9330.99
    ACD/KOC (pH 7.4): 24169.30
    Polar Surface Area: 52 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 397.9±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  0.01486
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0688
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9913  (months      )
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0576
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9204
 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):  7.05E-007 Pa (5.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.9590 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.352E+006
      Log Koc:  6.525 

 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 = 3.891 (BCF = 7784)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.995E+009  hours   (1.248E+008 days)
    Half-Life from Model Lake : 3.267E+010  hours   (1.361E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.000266        1.32         1000       
   Water     2.5             1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 5.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement