ChemSpider 2D Image | AM-1248 | C26H34N2O

AM-1248

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID8469262

More details:

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

1-[(N-Methyl-2-piperidinyl)methyl]-3-(1-adamantanecarbonyl)-1H-indole
335160-66-2 [RN]
Adamantan-1-yl{1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl}methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl{1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl}methanone [ACD/IUPAC Name]
Adamantan-1-yl{1-[(1-méthyl-2-pipéridinyl)méthyl]-1H-indol-3-yl}méthanone [French] [ACD/IUPAC Name]
AM 1248
AM-1248 [Wiki]
Methanone, [1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
UNII:5EX9HEF4HK
{1-[(1-methylpiperidine-2-yl)methyl]-1H-indol-3-yl}(tricyclo[3.3.1.13,7]dek-1-yl)methanone [ACD/IUPAC Name]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±21.8 °C
Index of Refraction: 1.692
Molar Refractivity: 116.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 4.60
ACD/KOC (pH 5.5): 13.91
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 27.67
ACD/KOC (pH 7.4): 83.61
Polar Surface Area: 25 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 303.2±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.139
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -8.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1792
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8467  (months      )
   Biowin4 (Primary Survey Model) :   2.8206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0113
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5380
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 15.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.5281 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.550 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.207E+006
      Log Koc:  6.506 

 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 = 3.337 (BCF = 2174)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+007  hours   (1.883E+006 days)
    Half-Life from Model Lake : 4.931E+008  hours   (2.054E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00182         0.918        1000       
   Water     1.86            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement