ChemSpider 2D Image | SNAP-94847 | C29H32F2N2O2

SNAP-94847

  • Molecular FormulaC29H32F2N2O2
  • Average mass478.573 Da
  • Monoisotopic mass478.243195 Da
  • ChemSpider ID10795817

More details:






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

N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide [ACD/IUPAC Name]
N-(3-{1-[4-(3,4-Difluorophénoxy)benzyl]-4-pipéridinyl}-4-méthylphényl)-2-méthylpropanamide [French] [ACD/IUPAC Name]
N-(3-{1-[4-(3,4-difluorophenoxy)benzyl]piperidin-4-yl}-4-methylphenyl)-2-methylpropanamide
N-(3-{1-[4-(3,4-Difluorphenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methyl- [ACD/Index Name]
SNAP-94847 [Wiki]
487051-12-7 [RN]
CHEMBL242004
N-(3-{1-4-(3,4-difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 596.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.4±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 135.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 146.62
ACD/KOC (pH 5.5): 293.08
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 7122.17
ACD/KOC (pH 7.4): 14236.58
Polar Surface Area: 42 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 401.8±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-013  (Modified Grain method)
    Subcooled liquid VP: 8.78E-011 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):  0.000231
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093338 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.842E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8108  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3526
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8485
 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):  1.17E-008 Pa (8.78E-011 mm Hg)
  Log Koa (Koawin est  ): 19.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  2.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0986 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.73E+006
      Log Koc:  6.941 

 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 = 3.767 (BCF = 5846)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.858E+010  hours   (3.274E+009 days)
    Half-Life from Model Lake : 8.572E+011  hours   (3.572E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000255        1.76         1000       
   Water     0.604           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.47e+004 hr




                    

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