ChemSpider 2D Image | N-{1-[4-(1H-Indol-3-yl)-4-oxobutyl]-4-piperidinyl}benzamide | C24H27N3O2

N-{1-[4-(1H-Indol-3-yl)-4-oxobutyl]-4-piperidinyl}benzamide

  • Molecular FormulaC24H27N3O2
  • Average mass389.490 Da
  • Monoisotopic mass389.210327 Da
  • ChemSpider ID151553

More details:

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

Benzamide, N-[1-[4-(1H-indol-3-yl)-4-oxobutyl]-4-piperidinyl]- [ACD/Index Name]
N-{1-[4-(1H-Indol-3-yl)-4-oxobutyl]-4-piperidinyl}benzamid [German] [ACD/IUPAC Name]
N-{1-[4-(1H-Indol-3-yl)-4-oxobutyl]-4-piperidinyl}benzamide [ACD/IUPAC Name]
N-{1-[4-(1H-Indol-3-yl)-4-oxobutyl]-4-pipéridinyl}benzamide [French] [ACD/IUPAC Name]
N-{1-[4-(1H-Indol-3-yl)-4-oxobutyl]piperidin-4-yl}benzamide
4-benzamido-1-(4-(indol-3-yl)-4-oxobutyl)piperidine
58786-30-4 [RN]
Benzamide, N-(1-(4-(1H-indol-3-yl)-4-oxobutyl)-4-piperidinyl)-
N-(1-(4-(1H-Indol-3-yl)-4-oxobutyl)piperidin-4-yl)benzamide

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

Wy 23699 [DBID]
Wy-23699 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 669.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.9±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.86
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 15.94
ACD/KOC (pH 7.4): 130.66
Polar Surface Area: 65 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 316.0±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  3.1
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.984E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -17.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.3301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0289  (months      )
   Biowin4 (Primary Survey Model) :   3.1859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0347
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2973
 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):  6.41E-009 Pa (4.81E-011 mm Hg)
  Log Koa (Koawin est  ): 20.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  468 
       Octanol/air (Koa) model:  2.38E+008 
   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 = 265.9163 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.961 Min
   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    :  1.703E+005
      Log Koc:  5.231 

 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 = 1.219 (BCF = 16.54)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+016  hours   (5.015E+014 days)
    Half-Life from Model Lake : 1.313E+017  hours   (5.471E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       1.54e-008       0.965        1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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