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ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide | C22H24N2O2

N-[2-(1H-Indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC22H24N2O2
  • Average mass348.438 Da
  • Monoisotopic mass348.183777 Da
  • ChemSpider ID1242154

More details:






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

2H-Pyran-4-carboxamide, tetrahydro-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-4-phenyltetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-4-phényltétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
4-Phenyl-tetrahydro-pyran-4-carboxylic acid [2-(1H-indol-3-yl)-ethyl]-amide
704874-01-1 [RN]
MFCD05857892
N-(2-(1H-indol-3-yl)ethyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide
N-(2-indol-3-ylethyl)(4-phenyl(2H-3,4,5,6-tetrahydropyran-4-yl))carboxamide
N-[2-(1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide

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

A3684/0156263 [DBID]
ZINC01428710 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 629.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.4±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 366.67
    ACD/KOC (pH 5.5): 2382.92
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 366.67
    ACD/KOC (pH 7.4): 2382.92
    Polar Surface Area: 54 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 289.8±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) =  3.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  556.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.9E-012  (Modified Grain method)
        Subcooled liquid VP: 1E-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):  3.92
           log Kow used: 3.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.8253 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.31E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.731E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.76  (KowWin est)
      Log Kaw used:  -14.663  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.423
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4433
       Biowin2 (Non-Linear Model)     :   0.1167
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1013  (months      )
       Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0260
       Biowin6 (MITI Non-Linear Model):   0.0198
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6352
     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):  1.33E-007 Pa (1E-009 mm Hg)
      Log Koa (Koawin est  ): 18.423
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  22.5 
           Octanol/air (Koa) model:  6.5E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 255.1685 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.503 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.685E+005
          Log Koc:  5.227 
    
     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 = 2.193 (BCF = 155.8)
           log Kow used: 3.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.058E+013  hours   (8.576E+011 days)
        Half-Life from Model Lake : 2.245E+014  hours   (9.355E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.42  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    20.18  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       3.55e-007       1.01         1000       
       Water     8.8             1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  1.46            1.3e+004     0          
         Persistence Time: 2.88e+003 hr
    
    
    
    
                        

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