ChemSpider 2D Image | 2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxyphenyl)acetamide | C23H29NO3

2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID2174374

More details:

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

2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(4-Benzyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2H-Pyran-4-acetamide, tetrahydro-N-(4-methoxyphenyl)-2,2-dimethyl-4-(phenylmethyl)- [ACD/Index Name]
2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)acetamide
2-(4-Benzyl-2,2-dimethyl-tetrahydro-pyran-4-yl)-N-(4-methoxy-phenyl)-acetamide
451461-32-8 [RN]

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

BAS 03021743 [DBID]
MLS000569520 [DBID]
SMR000177837 [DBID]
TimTec1_006730 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 541.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.1±23.2 °C
    Index of Refraction: 1.559
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3637.86
    ACD/KOC (pH 5.5): 12315.14
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3638.10
    ACD/KOC (pH 7.4): 12315.96
    Polar Surface Area: 48 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 335.2±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.1671
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3822
   Biowin2 (Non-Linear Model)     :   0.1456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7890  (months      )
   Biowin4 (Primary Survey Model) :   3.2198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2055
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8147
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 16.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  7.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9358 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9662
      Log Koc:  3.985 

 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 = 3.324 (BCF = 2109)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.075E+009  hours   (3.364E+008 days)
    Half-Life from Model Lake : 8.809E+010  hours   (3.67E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       4.39e-005       7.35         1000       
   Water     5.2             1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

    Click to predict properties on the Chemicalize site


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