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Search term: MF = 'C_{23}H_{22}N_{2}'

ChemSpider 2D Image | N-Benzyl-1-(1-benzyl-1H-indol-3-yl)methanamine | C23H22N2

N-Benzyl-1-(1-benzyl-1H-indol-3-yl)methanamine

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID1234605

More details:






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

1H-Indole-3-methanamine, N,1-bis(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(1-benzyl-1H-indol-3-yl)methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(1-benzyl-1H-indol-3-yl)methanamine [ACD/IUPAC Name]
N-Benzyl-1-(1-benzyl-1H-indol-3-yl)méthanamine [French] [ACD/IUPAC Name]
N-benzyl-N-[(1-benzyl-1H-indol-3-yl)methyl]amine
Benzyl-(1-benzyl-1H-indol-3-ylmethyl)-amine (FA207)
benzyl[(1-benzyl-1H-indol-3-yl)methyl]amine
BENZYL[(1-BENZYLINDOL-3-YL)METHYL]AMINE
CHEMBL47667

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

A3628/0153874 [DBID]
ChemDiv2_005073 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.2±26.8 °C
Index of Refraction: 1.609
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 7.62
ACD/KOC (pH 5.5): 20.73
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 114.66
ACD/KOC (pH 7.4): 311.96
Polar Surface Area: 17 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 304.2±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  3.142
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.172E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0021
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2696
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0037
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 14.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.9966 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.465 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.284E+006
      Log Koc:  6.968 

 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 = 3.307 (BCF = 2027)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+007  hours   (1.436E+006 days)
    Half-Life from Model Lake : 3.759E+008  hours   (1.566E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00156         0.882        1000       
   Water     7.27            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  25.5            8.1e+003     0          
     Persistence Time: 2.34e+003 hr




                    

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