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

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

  • Molecular FormulaC25H33NO2
  • Average mass379.535 Da
  • Monoisotopic mass379.251129 Da
  • ChemSpider ID2161973

More details:

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

Acetamide, N-(phenylmethyl)-N-[2-[tetrahydro-2,2-dimethyl-4-(phenylmethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
N-Benzyl-N-[2-(4-benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-N-[2-(4-benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]acetamide [ACD/IUPAC Name]
N-Benzyl-N-[2-(4-benzyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
N-Benzyl-N-[2-(4-benzyl-2,2-dimethyl-tetrahydro-pyran-4-yl)-ethyl]-acetamide
6141-60-2 [RN]
N-{2-[2,2-dimethyl-4-benzyl(2H-3,4,5,6-tetrahydropyran-4-yl)]ethyl}-N-benzylacetamide
N-BENZYL-N-[2-(4-BENZYL-2,2-DIMETHYLOXAN-4-YL)ETHYL]ACETAMIDE

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

A2207/0092950 [DBID]
BAS 02141789 [DBID]
BIM-0021726.P001 [DBID]
CBMicro_021742 [DBID]
EU-0018924 [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: 515.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±25.4 °C
Index of Refraction: 1.540
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2552.13
ACD/KOC (pH 5.5): 9555.58
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2552.14
ACD/KOC (pH 7.4): 9555.59
Polar Surface Area: 30 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 364.8±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.03E-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):  0.0494
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13401 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]:  1.082E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -10.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3726
   Biowin2 (Non-Linear Model)     :   0.0839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8425  (months      )
   Biowin4 (Primary Survey Model) :   3.1302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8513
 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):  1.07E-005 Pa (8.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8951 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.579E+005
      Log Koc:  5.411 

 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 = 3.735 (BCF = 5428)
       log Kow used: 5.76 (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:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       9.83e-005       4.95         1000       
   Water     3.08            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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