ChemSpider 2D Image | N-Benzyl-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]acetamide | C25H33NO2

N-Benzyl-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]acetamide

  • Molecular FormulaC25H33NO2
  • Average mass379.535 Da
  • Monoisotopic mass379.251129 Da
  • ChemSpider ID2152522

More details:

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

Acetamide, N-(phenylmethyl)-N-[3-phenyl-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)propyl]- [ACD/Index Name]
N-Benzyl-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]acetamide [ACD/IUPAC Name]
N-Benzyl-N-[3-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-3-phénylpropyl]acétamide [French] [ACD/IUPAC Name]
N-Benzyl-N-[3-(2,2-dimethyl-tetrahydro-pyran-4-yl)-3-phenyl-propyl]-acetamide
337486-90-5 [RN]
N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide

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

BAS 01312719 [DBID]
BIM-0049472.P001 [DBID]
CBMicro_049395 [DBID]
ChemDiv2_000483 [DBID]
EU-0040552 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 522.4±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.7±28.2 °C
    Index of Refraction: 1.545
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4116.40
    ACD/KOC (pH 5.5): 13454.43
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4116.41
    ACD/KOC (pH 7.4): 13454.44
    Polar Surface Area: 30 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 362.6±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 8.44E-008 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):  0.05301
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -10.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.3392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0546  (months      )
   Biowin4 (Primary Survey Model) :   3.2836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0329
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4372
 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):  1.13E-005 Pa (8.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0723 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.806E+005
      Log Koc:  5.448 

 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 = 3.707 (BCF = 5094)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.185E+008  hours   (2.16E+007 days)
    Half-Life from Model Lake : 5.656E+009  hours   (2.357E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       9.25e-005       4.5          1000       
   Water     3.22            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  41.1            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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