ChemSpider 2D Image | 4-(4-Methoxyphenyl)-N-(4-{[2-(4-morpholinyl)ethyl]carbamoyl}phenyl)tetrahydro-2H-pyran-4-carboxamide | C26H33N3O5

4-(4-Methoxyphenyl)-N-(4-{[2-(4-morpholinyl)ethyl]carbamoyl}phenyl)tetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC26H33N3O5
  • Average mass467.557 Da
  • Monoisotopic mass467.242035 Da
  • ChemSpider ID2233501

More details:

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

2H-Pyran-4-carboxamide, tetrahydro-4-(4-methoxyphenyl)-N-[4-[[[2-(4-morpholinyl)ethyl]amino]carbonyl]phenyl]- [ACD/Index Name]
4-(4-Methoxyphenyl)-N-(4-{[2-(4-morpholinyl)ethyl]carbamoyl}phenyl)tetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-N-(4-{[2-(4-morpholinyl)ethyl]carbamoyl}phenyl)tetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-N-(4-{[2-(4-morpholinyl)éthyl]carbamoyl}phényl)tétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
4-(4-METHOXYPHENYL)-N-(4-{[2-(MORPHOLIN-4-YL)ETHYL]CARBAMOYL}PHENYL)OXANE-4-CARBOXAMIDE
4-(4-methoxyphenyl)-N-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)tetrahydro-2H-pyran-4-carboxamide
4-(4-methoxyphenyl)-N-[4-({[2-(4-morpholinyl)ethyl]amino}carbonyl)phenyl]tetrahydro-2H-pyran-4-carboxamide
4-(4-methoxyphenyl)-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]oxane-4-carboxamide
4-(4-Methoxy-phenyl)-tetrahydro-pyran-4-carboxylic acid [4-(2-morpholin-4-yl-ethylcarbamoyl)-phenyl]-amide
709005-81-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 720.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 389.3±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 129.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 23.92
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.19
    ACD/KOC (pH 7.4): 256.63
    Polar Surface Area: 89 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 384.1±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-016  (Modified Grain method)
    Subcooled liquid VP: 3.45E-013 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):  27.82
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3450 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.391E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -19.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0068
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7964
 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):  4.6E-011 Pa (3.45E-013 mm Hg)
  Log Koa (Koawin est  ): 21.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E+004 
       Octanol/air (Koa) model:  1.61E+009 
   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 = 239.1730 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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    :  988.3
      Log Koc:  2.995 

 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 = 0.758 (BCF = 5.734)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.381E+018  hours   (1.825E+017 days)
    Half-Life from Model Lake : 4.779E+019  hours   (1.991E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       8.46e-009       1.07         1000       
   Water     26.4            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.73e+003 hr

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