ChemSpider 2D Image | N-{3-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamide | C26H29FN2OS

N-{3-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamide

  • Molecular FormulaC26H29FN2OS
  • Average mass436.585 Da
  • Monoisotopic mass436.198456 Da
  • ChemSpider ID3861210

More details:

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

Benzamide, N-[3-[(4-fluorophenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl]- [ACD/Index Name]
N-{3-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamide [ACD/IUPAC Name]
N-{3-[(4-Fluorophényl)(4-méthyl-1-pipéridinyl)méthyl]-4,5-diméthyl-2-thiényl}benzamide [French] [ACD/IUPAC Name]
N-{3-[(4-Fluorophenyl)(4-methylpiperidin-1-yl)methyl]-4,5-dimethyl-2-thienyl}benzamide
N-{3-[(4-Fluorphenyl)(4-methyl-1-piperidinyl)methyl]-4,5-dimethyl-2-thienyl}benzamid [German] [ACD/IUPAC Name]
112632-96-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.4±28.7 °C
Index of Refraction: 1.616
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 44.26
ACD/KOC (pH 5.5): 100.31
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 2211.01
ACD/KOC (pH 7.4): 5010.40
Polar Surface Area: 61 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 364.8±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 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):  0.001975
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -11.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0280
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3907  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2887
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6780
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 18.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  1E+006 
   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 = 311.6105 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.714 Min
   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    :  1.641E+006
      Log Koc:  6.215 

 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 = 4.676 (BCF = 4.738e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+010  hours   (8.927E+008 days)
    Half-Life from Model Lake : 2.337E+011  hours   (9.738E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.000331        0.824        1000       
   Water     0.679           4.32e+003    1000       
   Soil      52.4            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

Click to predict properties on the Chemicalize site


Advertisement