ChemSpider 2D Image | N-{1-[2-Hydroxy-2-(2-thienyl)ethyl]-4-(methoxymethyl)-4-piperidinyl}-N-phenylpropanamide | C22H30N2O3S

N-{1-[2-Hydroxy-2-(2-thienyl)ethyl]-4-(methoxymethyl)-4-piperidinyl}-N-phenylpropanamide

  • Molecular FormulaC22H30N2O3S
  • Average mass402.550 Da
  • Monoisotopic mass402.197723 Da
  • ChemSpider ID14414907

More details:

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

N-{1-[2-Hydroxy-2-(2-thienyl)ethyl]-4-(methoxymethyl)-4-piperidinyl}-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-{1-[2-Hydroxy-2-(2-thienyl)ethyl]-4-(methoxymethyl)-4-piperidinyl}-N-phenylpropanamide [ACD/IUPAC Name]
N-{1-[2-Hydroxy-2-(2-thiényl)éthyl]-4-(méthoxyméthyl)-4-pipéridinyl}-N-phénylpropanamide [French] [ACD/IUPAC Name]
N-{1-[2-hydroxy-2-(thiophen-2-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide
Propanamide, N-[1-[2-hydroxy-2-(2-thienyl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenyl- [ACD/Index Name]
N-[1-(2-Hydroxy-2-thiophen-2-yl-ethyl)-4-methoxymethyl-piperidin-4-yl]-N-phenyl-propionamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 40.34
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 61.09
ACD/KOC (pH 7.4): 622.99
Polar Surface Area: 81 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 339.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  49.41
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -15.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3163
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9618  (months      )
   Biowin4 (Primary Survey Model) :   3.1555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0705
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3388
 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):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  2.54E+005 
   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 = 153.4643 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 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    :  959.7
      Log Koc:  2.982 

 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 = 0.252 (BCF = 1.785)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.136E+014  hours   (1.723E+013 days)
    Half-Life from Model Lake : 4.512E+015  hours   (1.88E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.06e-006       1.67         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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