ChemSpider 2D Image | {1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(4-nitro-1-naphthyl)methanone | C26H25N3O3

{1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(4-nitro-1-naphthyl)methanone

  • Molecular FormulaC26H25N3O3
  • Average mass427.495 Da
  • Monoisotopic mass427.189606 Da
  • ChemSpider ID9721187

More details:






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

{1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(4-nitro-1-naphthyl)methanon [German] [ACD/IUPAC Name]
{1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(4-nitro-1-naphthyl)methanone [ACD/IUPAC Name]
{1-[(1-Méthyl-2-pipéridinyl)méthyl]-1H-indol-3-yl}(4-nitro-1-naphtyl)méthanone [French] [ACD/IUPAC Name]
{1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}(4-nitronaphthalen-1-yl)methanone
Methanone, [1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl](4-nitro-1-naphthalenyl)- [ACD/Index Name]
[1-(1-Methyl-piperidin-2-ylmethyl)-1H-indol-3-yl]-(4-nitro-naphthalen-1-yl)-methanone
CHEMBL196364

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

Density: 1.3±0.1 g/cm3
Boiling Point: 636.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.4±27.3 °C
Index of Refraction: 1.670
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 4.08
ACD/KOC (pH 5.5): 12.77
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 25.80
ACD/KOC (pH 7.4): 80.80
Polar Surface Area: 71 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 331.6±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-010 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):  0.008422
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0406
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8076  (months      )
   Biowin4 (Primary Survey Model) :   2.8123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4828
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3886
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 18.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  1.81E+006 
   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 = 252.4167 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   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    :  4.316E+006
      Log Koc:  6.635 

 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 = 2.876 (BCF = 750.9)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.801E+011  hours   (2.834E+010 days)
    Half-Life from Model Lake : 7.419E+012  hours   (3.091E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       7.06e-005       1.02         1000       
   Water     3.18            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  41.4            1.3e+004     0          
     Persistence Time: 4.73e+003 hr




                    

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