ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}cyclopentanecarboxamide | C27H35NO5

1-(3,4-Dimethoxyphenyl)-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}cyclopentanecarboxamide

  • Molecular FormulaC27H35NO5
  • Average mass453.570 Da
  • Monoisotopic mass453.251526 Da
  • ChemSpider ID17484422

More details:

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

1-(3,4-Dimethoxyphenyl)-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}cyclopentancarboxamid [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}cyclopentanecarboxamide [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-N-{[4-(4-méthoxyphényl)tétrahydro-2H-pyran-4-yl]méthyl}cyclopentanecarboxamide [French] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-(3,4-dimethoxyphenyl)-N-[[tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]methyl]- [ACD/Index Name]
1-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
929868-10-0 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 637.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.4±31.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 127.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 845.00
    ACD/KOC (pH 5.5): 4331.56
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 845.00
    ACD/KOC (pH 7.4): 4331.56
    Polar Surface Area: 66 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 399.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-010 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):  0.05528
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -14.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4223
   Biowin2 (Non-Linear Model)     :   0.2949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.1415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9643
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 19.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  9.48E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0783 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.779E+005
      Log Koc:  5.679 

 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 = 3.274 (BCF = 1881)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+013  hours   (5.672E+011 days)
    Half-Life from Model Lake : 1.485E+014  hours   (6.188E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       1.34e-006       2.35         1000       
   Water     2.62            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  18              3.89e+004    0          
     Persistence Time: 9.92e+003 hr

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