ChemSpider 2D Image | AM-1220 | C26H26N2O

AM-1220

  • Molecular FormulaC26H26N2O
  • Average mass382.497 Da
  • Monoisotopic mass382.204498 Da
  • ChemSpider ID8105520

More details:






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

{1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(1-naphthyl)methanon [German] [ACD/IUPAC Name]
{1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(1-naphthyl)methanone [ACD/IUPAC Name]
{1-[(1-Méthyl-2-pipéridinyl)méthyl]-1H-indol-3-yl}(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
{1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}(naphthalen-1-yl)methanone
137642-54-7 [RN]
AM-1220 [ACD/IUPAC Name] [Wiki]
AM-1220, (±)-
AM-1220, (R)-
AM-1220, (S)-
Methanone, [1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl]-1-naphthalenyl- [ACD/Index Name]
More...

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

05850M72P2 [DBID]
UNII:05850M72P2 [DBID]
44NQ9RBE1B [DBID]
L90F03V7V9 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.9±21.8 °C
Index of Refraction: 1.644
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 4.48
ACD/KOC (pH 5.5): 13.66
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 27.59
ACD/KOC (pH 7.4): 84.04
Polar Surface Area: 25 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 326.3±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-009 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):  0.02748
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -10.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3670
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0766  (months      )
   Biowin4 (Primary Survey Model) :   2.9856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1531
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2700
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.7079 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.448 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.667E+006
      Log Koc:  6.564 

 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 = 3.016 (BCF = 1037)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+009  hours   (1.056E+008 days)
    Half-Life from Model Lake : 2.764E+010  hours   (1.152E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00051         0.948        1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  46.2            1.3e+004     0          
     Persistence Time: 5.01e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement