ChemSpider 2D Image | AM-2233 | C22H23IN2O

AM-2233

  • Molecular FormulaC22H23IN2O
  • Average mass458.335 Da
  • Monoisotopic mass458.085510 Da
  • ChemSpider ID8131399

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2-Iodophenyl)(1-{[(2R)-1-methyl-2-piperidinyl]methyl}-1H-indol-3-yl)methanone [ACD/IUPAC Name]
(2-Iodophényl)(1-{[(2R)-1-méthyl-2-pipéridinyl]méthyl}-1H-indol-3-yl)méthanone [French] [ACD/IUPAC Name]
(2-Iodphenyl)(1-{[(2R)-1-methyl-2-piperidinyl]methyl}-1H-indol-3-yl)methanon [German] [ACD/IUPAC Name]
444912-55-4 [RN]
AM-2233 [Wiki]
Methanone, (2-iodophenyl)[1-[[(2R)-1-methyl-2-piperidinyl]methyl]-1H-indol-3-yl]- [ACD/Index Name]
1-((N-METHYL-2-PIPERIDINYL)METHYL)-3-(2-IODOBENZOYL)-1H-INDOLE, (S)-
2-iodophenyl-(1-(1-methylpiperidin-2-ylmethyl)-1H-indol-3-yl)methanone
444912-57-6 [RN]
AM2233
More...

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

160N27WT0S [DBID]
UNII:160N27WT0S [DBID]
UNII:9K67K5T7JE [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 571.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±24.6 °C
Index of Refraction: 1.669
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 10.64
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 19.75
ACD/KOC (pH 7.4): 66.50
Polar Surface Area: 25 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 308.2±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.1211
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.617E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8641  (months      )
   Biowin4 (Primary Survey Model) :   2.7492  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9837
 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-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  4.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.1895 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.348E+005
      Log Koc:  5.728 

 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 = 3.009 (BCF = 1021)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+009  hours   (4.881E+007 days)
    Half-Life from Model Lake : 1.278E+010  hours   (5.325E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000325        1.02         1000       
   Water     2.64            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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