ChemSpider 2D Image | 4-IBP | C19H21IN2O

4-IBP

  • Molecular FormulaC19H21IN2O
  • Average mass420.287 Da
  • Monoisotopic mass420.069855 Da
  • ChemSpider ID117370

More details:






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

155798-08-6 [RN]
155798-12-2 [RN]
4-IBP
4-IBP-125I
4-iodo-N-[1-(phenylmethyl)-4-piperidinyl]benzamide
Benzamide, 4-iodo-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
N-(1-Benzyl-4-piperidinyl)-4-iodbenzamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-piperidinyl)-4-iodobenzamide [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-4-iodobenzamide [French] [ACD/IUPAC Name]
N-(1-Benzylpiperidin-4-yl)-4-iodobenzamide
More...

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

AIDS144615 [DBID]
AIDS-144615 [DBID]
NCGC00024766-01 [DBID]
NCI60_023558 [DBID]
NSC667672 [DBID]
Tocris-0748 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ? ligand, ?1 > ?2 Tocris Bioscience 0748, 748
      Combines high affinity for ?1 and moderate affinity for ?2 sites. Centrally active following systemic administration in vivo. Tocris Bioscience 0748, 748
      Combines high affinity for sigma1 and moderate affinity for sigma2 sites. Centrally active following systemic administration in vivo. Tocris Bioscience 748
      GPCR/G protein; MedChem Express HY-100155
      Other Pharmacology Tocris Bioscience 748
      sigma ligand, sigma1> sigma2 Tocris Bioscience 748
      Sigma Receptor MedChem Express HY-100155
      Sigma Receptors Tocris Bioscience 748
      Sigma1 Receptors Tocris Bioscience 748
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 516.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.2±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.14
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 35.60
ACD/KOC (pH 7.4): 250.40
Polar Surface Area: 32 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 277.1±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.285
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9384  (months      )
   Biowin4 (Primary Survey Model) :   3.0366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7709
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8953
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  4.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4310 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.651E+004
      Log Koc:  4.884 

 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 = 2.821 (BCF = 661.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+010  hours   (1.076E+009 days)
    Half-Life from Model Lake : 2.816E+011  hours   (1.173E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       2.4e-005        2.1          1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.73            1.3e+004     0          
     Persistence Time: 3.13e+003 hr




                    

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