ChemSpider 2D Image | N-Benzyl-N-(2,2-dimethyl-tetrahydro-pyran-4-yl)-2-phenyl-acetamide | C22H27NO2

N-Benzyl-N-(2,2-dimethyl-tetrahydro-pyran-4-yl)-2-phenyl-acetamide

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID2152490

More details:






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

Benzeneacetamide, N-(phenylmethyl)-N-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
N-Benzyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-phenylacetamid [German] [ACD/IUPAC Name]
N-Benzyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-phenylacetamide [ACD/IUPAC Name]
N-Benzyl-N-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-2-phénylacétamide [French] [ACD/IUPAC Name]
N-Benzyl-N-(2,2-dimethyl-tetrahydro-pyran-4-yl)-2-phenyl-acetamide
337486-41-6 [RN]
N-benzyl-N-(2,2-dimethyloxan-4-yl)-2-phenylacetamide

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

BAS 01312686 [DBID]
ChemDiv2_001170 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 500.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.4±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 101.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1050.54
    ACD/KOC (pH 5.5): 5062.06
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1050.54
    ACD/KOC (pH 7.4): 5062.06
    Polar Surface Area: 30 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 305.3±5.0 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) =  4.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  452.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  177.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
        Subcooled liquid VP: 4.18E-007 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):  1.497
           log Kow used: 4.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.3131 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.41E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.203E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.32  (KowWin est)
      Log Kaw used:  -10.415  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.735
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5766
       Biowin2 (Non-Linear Model)     :   0.4827
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1476  (months      )
       Biowin4 (Primary Survey Model) :   3.3444  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0529
       Biowin6 (MITI Non-Linear Model):   0.0113
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4501
     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):  5.57E-005 Pa (4.18E-007 mm Hg)
      Log Koa (Koawin est  ): 14.735
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0538 
           Octanol/air (Koa) model:  133 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.66 
           Mackay model           :  0.812 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.2552 E-12 cm3/molecule-sec
          Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.242 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.988E+004
          Log Koc:  4.698 
    
     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 = 2.629 (BCF = 425.8)
           log Kow used: 4.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.143E+009  hours   (4.762E+007 days)
        Half-Life from Model Lake : 1.247E+010  hours   (5.195E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              46.35  percent
        Total biodegradation:        0.45  percent
        Total sludge adsorption:    45.90  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       1.52e-005       4.48         1000       
       Water     8.03            1.44e+003    1000       
       Soil      86.8            2.88e+003    1000       
       Sediment  5.2             1.3e+004     0          
         Persistence Time: 3.02e+003 hr
    
    
    
    
                        

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