ChemSpider 2D Image | N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-phenoxyacetamide | C21H25NO4

N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-phenoxyacetamide

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID1022768

More details:

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

Acetamide, 2-phenoxy-N-[[tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]methyl]- [ACD/Index Name]
N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-{[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-phenoxyacetamide [ACD/IUPAC Name]
N-{[4-(4-Méthoxyphényl)tétrahydro-2H-pyran-4-yl]méthyl}-2-phénoxyacétamide [French] [ACD/IUPAC Name]
664971-84-0 [RN]
N-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)-2-phenoxyacetamide
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenoxyacetamide
N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-phenoxyacetamide

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

AJ-292/42062231 [DBID]
UNM000000632101 [DBID]
ZINC00987565 [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: 567.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.3±28.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.08
    ACD/KOC (pH 5.5): 980.78
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.08
    ACD/KOC (pH 7.4): 980.78
    Polar Surface Area: 57 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 312.5±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  3.287
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -12.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6491
   Biowin2 (Non-Linear Model)     :   0.8576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0445  (months      )
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4930
   Biowin6 (MITI Non-Linear Model):   0.2677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1156
 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):  2.13E-006 Pa (1.6E-008 mm Hg)
  Log Koa (Koawin est  ): 16.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41 
       Octanol/air (Koa) model:  5.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6718 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7924
      Log Koc:  3.899 

 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 = 2.223 (BCF = 167.3)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+011  hours   (6.344E+009 days)
    Half-Life from Model Lake : 1.661E+012  hours   (6.92E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2.74e-006       3.03         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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