ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-N-{2-[(4R)-4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}propanamide | C27H36FNO4

N-(3,4-Dimethoxybenzyl)-N-{2-[(4R)-4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}propanamide

  • Molecular FormulaC27H36FNO4
  • Average mass457.577 Da
  • Monoisotopic mass457.262848 Da
  • ChemSpider ID923036

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-(3,4-Dimethoxybenzyl)-N-{2-[(4R)-4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}propanamide [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-N-{2-[(4R)-4-(4-fluorophényl)-2,2-diméthyltétrahydro-2H-pyran-4-yl]éthyl}propanamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-N-{2-[(4R)-4-(4-fluorphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}propanamid [German] [ACD/IUPAC Name]
Propanamide, N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[(4R)-4-(4-fluorophenyl)tetrahydro-2,2-dimethyl-2H-pyran-4-yl]ethyl]- [ACD/Index Name]

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

ZINC00797638 [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: 564.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2662.47
ACD/KOC (pH 5.5): 9849.51
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2662.47
ACD/KOC (pH 7.4): 9849.52
Polar Surface Area: 48 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 419.4±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-011  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.02182
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -12.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5215
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1777  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2333
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6567
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 18.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  2.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9954 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.339E+005
      Log Koc:  5.369 

 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 = 3.616 (BCF = 4127)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+011  hours   (5.798E+009 days)
    Half-Life from Model Lake : 1.518E+012  hours   (6.325E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       2.37e-006       2.76         1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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