ChemSpider 2D Image | 4-Iodo-N-[2-(1-piperidinyl)ethyl]benzamide | C14H19IN2O

4-Iodo-N-[2-(1-piperidinyl)ethyl]benzamide

  • Molecular FormulaC14H19IN2O
  • Average mass358.218 Da
  • Monoisotopic mass358.054199 Da
  • ChemSpider ID113432

More details:






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

4-Iod-N-[2-(1-piperidinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Iodo-N-[2-(1-piperidinyl)ethyl]benzamide [ACD/IUPAC Name]
4-Iodo-N-[2-(1-pipéridinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
4-Iodo-N-[2-(piperidin-1-yl)ethyl]benzamide
Benzamide, 4-iodo-N-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
(125)I-Pab
(I125)-(2-Piperidinylaminoethyl)-4-iodobenzamide
[155054-42-5]
155054-42-5 [RN]
4-Iodo-N-(2-(1-piperidinyl)ethyl)benzamide
More...

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

AIDS143819 [DBID]
AIDS-143819 [DBID]
NCGC00024776-01 [DBID]
NCI60_022565 [DBID]
NSC665366 [DBID]
Tocris-0763 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ?1 selective ligand Tocris Bioscience 0763, 763
      ?-1 selective ligand which binds with high affinity to human malignant melanoma cells A 2058. Tocris Bioscience 0763, 763
      Other Pharmacology Tocris Bioscience 763
      Sigma Receptors Tocris Bioscience 763
      Sigma1 Receptors Tocris Bioscience 763
      sigma1 selective ligand Tocris Bioscience 763
      sigma-1 selective ligand which binds with high affinity to human malignant melanoma cells A 2058. Tocris Bioscience 763

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

Density: 1.5±0.1 g/cm3
Boiling Point: 462.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.4±24.6 °C
Index of Refraction: 1.594
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 48.98
Polar Surface Area: 32 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 241.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.97E-007 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):  6.511
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1767
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0536  (months      )
   Biowin4 (Primary Survey Model) :   3.1213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4655
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7365
 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):  7.96E-005 Pa (5.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6733 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3813
      Log Koc:  3.581 

 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 = 1.941 (BCF = 87.21)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+009  hours   (6.036E+007 days)
    Half-Life from Model Lake :  1.58E+010  hours   (6.584E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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-005       2.26         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement