ChemSpider 2D Image | (5-Chloro-1,3-dimethyl-1H-indol-2-yl)(1-piperidinyl)methanone | C16H19ClN2O

(5-Chloro-1,3-dimethyl-1H-indol-2-yl)(1-piperidinyl)methanone

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID12900143

More details:

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

(5-Chlor-1,3-dimethyl-1H-indol-2-yl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(5-Chloro-1,3-dimethyl-1H-indol-2-yl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(5-Chloro-1,3-diméthyl-1H-indol-2-yl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (5-chloro-1,3-dimethyl-1H-indol-2-yl)-1-piperidinyl- [ACD/Index Name]
(5-chloro-1,3-dimethyl-1H-indol-2-yl)(piperidin-1-yl)methanone
(5-Chloro-1,3-dimethyl-1H-indol-2-yl)-piperidin-1-yl-methanone
(5-chloro-1,3-dimethylindol-2-yl)-piperidin-1-ylmethanone
502424-36-4 [RN]
5-chloro-1,3-dimethyl-2-(1-piperidinylcarbonyl)-1H-indole
5-chloro-1,3-dimethyl-2-(piperidin-1-ylcarbonyl)-1H-indole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.5±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.21
    ACD/KOC (pH 5.5): 1185.25
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.21
    ACD/KOC (pH 7.4): 1185.25
    Polar Surface Area: 25 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 231.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-008  (Modified Grain method)
    Subcooled liquid VP: 2.31E-006 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):  1.869
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2625 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -8.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6915
   Biowin2 (Non-Linear Model)     :   0.5330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.3998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1450
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4718
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  6.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3243 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.885E+004
      Log Koc:  4.275 

 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 = 2.790 (BCF = 617.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+007  hours   (1.316E+006 days)
    Half-Life from Model Lake : 3.447E+008  hours   (1.436E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0002          2.41         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.07            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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