ChemSpider 2D Image | N-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-N-(4-methoxybenzyl)propanamide | C26H37NO3

N-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-N-(4-methoxybenzyl)propanamide

  • Molecular FormulaC26H37NO3
  • Average mass411.577 Da
  • Monoisotopic mass411.277344 Da
  • ChemSpider ID2973222

More details:

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

N-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-N-(4-methoxybenzyl)propanamid [German] [ACD/IUPAC Name]
N-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-N-(4-methoxybenzyl)propanamide [ACD/IUPAC Name]
N-[3-(4-Isopropoxyphényl)-4-méthylpentyl]-N-(4-méthoxybenzyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(4-methoxyphenyl)methyl]-N-[4-methyl-3-[4-(1-methylethoxy)phenyl]pentyl]- [ACD/Index Name]
671767-21-8 [RN]
AC1MW4GM
AGN-PC-0K6Z80
MCULE-5669721547
MolPort-000-699-191
N-(4-methoxybenzyl)-N-{(3S)-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}propanamide
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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: 544.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.2±30.1 °C
    Index of Refraction: 1.527
    Molar Refractivity: 123.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20751.04
    ACD/KOC (pH 5.5): 42827.52
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20751.07
    ACD/KOC (pH 7.4): 42827.57
    Polar Surface Area: 39 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 401.9±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-008 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):  0.004039
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0802
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0443  (months      )
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0544
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9591
 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):  5.85E-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 16.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  3.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9135 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.918E+005
      Log Koc:  5.899 

 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 = 4.537 (BCF = 3.44e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.982E+007  hours   (4.159E+006 days)
    Half-Life from Model Lake : 1.089E+009  hours   (4.537E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.000722        2.65         1000       
   Water     1.39            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 5.98e+003 hr

    Click to predict properties on the Chemicalize site


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