ChemSpider 2D Image | N-Benzyl-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamide | C21H33NO2

N-Benzyl-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamide

  • Molecular FormulaC21H33NO2
  • Average mass331.492 Da
  • Monoisotopic mass331.251129 Da
  • ChemSpider ID2720476

More details:

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

Acetamide, N-(phenylmethyl)-N-[2-[tetrahydro-2,2-dimethyl-4-(1-methylethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
N-Benzyl-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamide [ACD/IUPAC Name]
N-Benzyl-N-[2-(4-isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
896596-32-0 [RN]
N-benzyl-N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]acetamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 445.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.1±24.0 °C
    Index of Refraction: 1.498
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1682.79
    ACD/KOC (pH 5.5): 7092.35
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1682.79
    ACD/KOC (pH 7.4): 7092.35
    Polar Surface Area: 30 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 338.6±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-006 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):  0.4647
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.774E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -8.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2127
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0015  (months      )
   Biowin4 (Primary Survey Model) :   3.2632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0840
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7956
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 13.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6220 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.889E+004
      Log Koc:  4.276 

 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 = 3.119 (BCF = 1316)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.216E+007  hours   (9.234E+005 days)
    Half-Life from Model Lake : 2.418E+008  hours   (1.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.000238        5.28         1000       
   Water     6.31            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

    Click to predict properties on the Chemicalize site


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