ChemSpider 2D Image | compound 1a [PMID: 17556356] | C23H28N2

compound 1a [PMID: 17556356]

  • Molecular FormulaC23H28N2
  • Average mass332.482 Da
  • Monoisotopic mass332.225250 Da
  • ChemSpider ID17279527

More details:

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

1-Cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamin [German] [ACD/IUPAC Name]
1-Cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine [ACD/IUPAC Name]
1-Cyclohexyl-N-{[1-(4-méthylphényl)-1H-indol-3-yl]méthyl}méthanamine [French] [ACD/IUPAC Name]
1H-Indole-3-methanamine, N-(cyclohexylmethyl)-1-(4-methylphenyl)- [ACD/Index Name]
compound 1a [PMID: 17556356]
(cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3-yl]methyl})amine
(cyclohexylmethyl)({[1-(4-methylphenyl)indol-3-yl]methyl})amine
1-cyclohexyl-N-[[1-(4-methylphenyl)indol-3-yl]methyl]methanamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478524/
Indole compound 1a

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

047 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.2±26.5 °C
Index of Refraction: 1.610
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 31.84
ACD/KOC (pH 5.5): 54.82
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 83.17
ACD/KOC (pH 7.4): 143.20
Polar Surface Area: 17 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 303.3±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.3266
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -10.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.4936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0235
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7592
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 16.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  5.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.3340 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.901 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.322E+006
      Log Koc:  6.920 

 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 = 4.161 (BCF = 1.449e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.989E+008  hours   (2.079E+007 days)
    Half-Life from Model Lake : 5.442E+009  hours   (2.268E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       6.68e-005       0.863        1000       
   Water     2.49            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 3.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement