ChemSpider 2D Image | 1,4'-Bipiperidin-1'-yl(5-chloro-1,3-dimethyl-1H-indol-2-yl)methanone | C21H28ClN3O

1,4'-Bipiperidin-1'-yl(5-chloro-1,3-dimethyl-1H-indol-2-yl)methanone

  • Molecular FormulaC21H28ClN3O
  • Average mass373.919 Da
  • Monoisotopic mass373.192078 Da
  • ChemSpider ID17579443

More details:

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

1,4'-Bipiperidin-1'-yl(5-chlor-1,3-dimethyl-1H-indol-2-yl)methanon [German] [ACD/IUPAC Name]
1,4'-Bipiperidin-1'-yl(5-chloro-1,3-dimethyl-1H-indol-2-yl)methanone [ACD/IUPAC Name]
1,4'-Bipipéridin-1'-yl(5-chloro-1,3-diméthyl-1H-indol-2-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1,4'-bipiperidin]-1'-yl(5-chloro-1,3-dimethyl-1H-indol-2-yl)- [ACD/Index Name]
[1,4']Bipiperidinyl-1'-yl-(5-chloro-1,3-dimethyl-1H-indol-2-yl)-methanone
1'-[(5-chloro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-1,4'-bipiperidine
1H-indole, 2-([1,4'-bipiperidin]-1'-ylcarbonyl)-5-chloro-1,3-dimethyl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.0±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 7.75
ACD/KOC (pH 7.4): 53.60
Polar Surface Area: 28 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 293.7±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-010  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.226
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4467
   Biowin2 (Non-Linear Model)     :   0.0366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7824  (months      )
   Biowin4 (Primary Survey Model) :   2.9918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0958
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9872
 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):  3.76E-006 Pa (2.82E-008 mm Hg)
  Log Koa (Koawin est  ): 17.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  3.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8142 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.02E+005
      Log Koc:  5.480 

 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 = 3.170 (BCF = 1480)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.989E+010  hours   (2.912E+009 days)
    Half-Life from Model Lake : 7.624E+011  hours   (3.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       2.81e-006       1.15         1000       
   Water     6.04            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  19.7            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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