ChemSpider 2D Image | 2,4-Dimethoxy-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}benzamide | C22H27NO5

2,4-Dimethoxy-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}benzamide

  • Molecular FormulaC22H27NO5
  • Average mass385.453 Da
  • Monoisotopic mass385.188934 Da
  • ChemSpider ID1508892

More details:

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

2,4-Dimethoxy-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}benzamid [German] [ACD/IUPAC Name]
2,4-Dimethoxy-N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}benzamide [ACD/IUPAC Name]
2,4-Diméthoxy-N-{[4-(4-méthoxyphényl)tétrahydro-2H-pyran-4-yl]méthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dimethoxy-N-[[tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]methyl]- [ACD/Index Name]
2,4-dimethoxy-N-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
2,4-dimethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
578758-17-5 [RN]

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

UNM000000632301 [DBID]
ZINC02374386 [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: 556.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.2±30.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.52
    ACD/KOC (pH 5.5): 1519.31
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.52
    ACD/KOC (pH 7.4): 1519.31
    Polar Surface Area: 66 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 337.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.01E-009 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):  1.119
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.8604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8980  (months      )
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5339
   Biowin6 (MITI Non-Linear Model):   0.2348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1500
 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):  5.35E-007 Pa (4.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61 
       Octanol/air (Koa) model:  4.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.7563 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9711
      Log Koc:  3.987 

 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 = 2.480 (BCF = 302)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.009E+012  hours   (2.92E+011 days)
    Half-Life from Model Lake : 7.646E+013  hours   (3.186E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.53e-007       1.09         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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