ChemSpider 2D Image | N-(1-Benzyl-4-piperidinyl)-2-(2-thienyl)acetamide | C18H22N2OS

N-(1-Benzyl-4-piperidinyl)-2-(2-thienyl)acetamide

  • Molecular FormulaC18H22N2OS
  • Average mass314.445 Da
  • Monoisotopic mass314.145294 Da
  • ChemSpider ID2001395

More details:






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

2-Thiopheneacetamide, N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
N-(1-Benzyl-4-piperidinyl)-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-piperidinyl)-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
N-(1-Benzylpiperidin-4-yl)-2-(2-thienyl)acetamide
CHEMBL138688
MFCD01259795
N-(1-benzylpiperidin-4-yl)-2-(thiophen-2-yl)acetamide
N-(1-Benzyl-piperidin-4-yl)-2-thiophen-2-yl-acetamide
N-[1-benzyl(4-piperidyl)]-2-(2-thienyl)acetamide

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

BAS 06482869 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.32
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 37.52
ACD/KOC (pH 7.4): 317.27
Polar Surface Area: 61 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 264.2±5.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-010  (Modified Grain method)
    Subcooled liquid VP: 6.88E-008 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):  25.95
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.67 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 :   4.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -11.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7855
   Biowin2 (Non-Linear Model)     :   0.8003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.2479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1358
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9216
 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):  9.17E-006 Pa (6.88E-008 mm Hg)
  Log Koa (Koawin est  ): 14.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6401 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+005
      Log Koc:  5.054 

 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 = 1.635 (BCF = 43.2)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+010  hours   (9.721E+008 days)
    Half-Life from Model Lake : 2.545E+011  hours   (1.06E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       4.16e-006       1.76         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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