ChemSpider 2D Image | N-{2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-N-(4-methoxybenzyl)propanamide | C28H39NO3

N-{2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-N-(4-methoxybenzyl)propanamide

  • Molecular FormulaC28H39NO3
  • Average mass437.614 Da
  • Monoisotopic mass437.292999 Da
  • ChemSpider ID3007527

More details:

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

N-{2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-N-(4-methoxybenzyl)propanamid [German] [ACD/IUPAC Name]
N-{2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-N-(4-methoxybenzyl)propanamide [ACD/IUPAC Name]
N-{2-[2-Isopropyl-4-(4-méthylphényl)tétrahydro-2H-pyran-4-yl]éthyl}-N-(4-méthoxybenzyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(4-methoxyphenyl)methyl]-N-[2-[tetrahydro-2-(1-methylethyl)-4-(4-methylphenyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
671766-80-6 [RN]
AC1MWSKB
AGN-PC-0KZY29
MolPort-000-699-006
N-[(4-methoxyphenyl)methyl]-N-[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
N-[(4-METHOXYPHENYL)METHYL]-N-{2-[4-(4-METHYLPHENYL)-2-(PROPAN-2-YL)OXAN-4-YL]ETHYL}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: 575.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.1±28.7 °C
    Index of Refraction: 1.532
    Molar Refractivity: 130.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17781.53
    ACD/KOC (pH 5.5): 38345.51
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17781.54
    ACD/KOC (pH 7.4): 38345.55
    Polar Surface Area: 39 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 421.2±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  0.002556
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -11.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4046
   Biowin2 (Non-Linear Model)     :   0.0551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8241  (months      )
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0235
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0146
 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):  7.32E-007 Pa (5.49E-009 mm Hg)
  Log Koa (Koawin est  ): 17.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1 
       Octanol/air (Koa) model:  2.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5206 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.688E+005
      Log Koc:  5.825 

 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 = 4.569 (BCF = 3.706e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.413E+009  hours   (2.672E+008 days)
    Half-Life from Model Lake : 6.996E+010  hours   (2.915E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.000103        2.77         1000       
   Water     1.36            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.04e+003 hr

    Click to predict properties on the Chemicalize site


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