ChemSpider 2D Image | AB-005 | C23H32N2O

AB-005

  • Molecular FormulaC23H32N2O
  • Average mass352.513 Da
  • Monoisotopic mass352.251465 Da
  • ChemSpider ID9712433

More details:






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

{1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanon [German] [ACD/IUPAC Name]
{1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone [ACD/IUPAC Name]
{1-[(1-Méthyl-2-pipéridinyl)méthyl]-1H-indol-3-yl}(2,2,3,3-tétraméthylcyclopropyl)méthanone [French] [ACD/IUPAC Name]
895155-25-6 [RN]
AB-005 [Wiki]
Methanone, [1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)- [ACD/Index Name]
[1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-methanone
[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.3±20.4 °C
Index of Refraction: 1.599
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.05
ACD/KOC (pH 5.5): 10.37
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 18.35
ACD/KOC (pH 7.4): 62.31
Polar Surface Area: 25 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 313.9±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-007 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):  0.6709
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.227E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -8.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0134
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7186  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7220  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0279
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5493
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 14.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  68.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.7307 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.278E+005
      Log Koc:  5.516 

 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 = 2.930 (BCF = 852.1)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+007  hours   (8.121E+005 days)
    Half-Life from Model Lake : 2.126E+008  hours   (8.859E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.000173        1.02         1000       
   Water     1.46            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  34.9            3.89e+004    0          
     Persistence Time: 1.21e+004 hr




                    

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