ChemSpider 2D Image | N-[1-[2-(4-Isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenylpropanamide | C23H27N3OS

N-[1-[2-(4-Isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenylpropanamide

  • Molecular FormulaC23H27N3OS
  • Average mass393.545 Da
  • Monoisotopic mass393.187469 Da
  • ChemSpider ID75800

More details:






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

N-[1-[2-(4-Isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenylpropanamide
N-{1-[2-(4-Isothiocyanatophenyl)ethyl]-4-piperidinyl}-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-{1-[2-(4-Isothiocyanatophenyl)ethyl]-4-piperidinyl}-N-phenylpropanamide [ACD/IUPAC Name]
N-{1-[2-(4-Isothiocyanatophényl)éthyl]-4-pipéridinyl}-N-phénylpropanamide [French] [ACD/IUPAC Name]
N-{1-[2-(4-Isothiocyanatophenyl)ethyl]piperidin-4-yl}-N-phenylpropanamide
Propanamide, N-(1-(2-(4-isothiocyanatophenyl)ethyl)-4-piperidinyl)-N-phenyl-
Propanamide, N-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenyl- [ACD/Index Name]
[85951-63-9]
85951-63-9 [RN]
CHEMBL274844
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025180-01 [DBID]
Tocris-1480 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1480
      Delta Opioid Receptors Tocris Bioscience 1480
      Irreversible ? agonist Tocris Bioscience 1480
      Irreversible delta agonist Tocris Bioscience 1480
      Opioid Receptors Tocris Bioscience 1480
      Selective and irreversible ?-opioid agonist (EC50 = 8 nM); acts by alkylating the receptor. Tocris Bioscience 1480
      Selective and irreversible delta-opioid agonist (EC50 = 8 nM); acts by alkylating the receptor. Tocris Bioscience 1480

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.1±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 119.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 13.69
ACD/KOC (pH 5.5): 47.02
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 698.99
ACD/KOC (pH 7.4): 2401.04
Polar Surface Area: 68 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 348.5±7.0 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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-011  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  0.1159
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7478
   Biowin2 (Non-Linear Model)     :   0.5658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9676  (months      )
   Biowin4 (Primary Survey Model) :   3.1337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2080
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0373
 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):  7.07E-007 Pa (5.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  750 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0230 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 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    :  5.326E+004
      Log Koc:  4.726 

 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 = 3.323 (BCF = 2103)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.733E+008  hours   (3.639E+007 days)
    Half-Life from Model Lake : 9.527E+009  hours   (3.97E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00115         1.93         1000       
   Water     5.31            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.74e+003 hr




                    

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