Found 6 results

Search term: MF = 'C_{27}H_{28}Cl_{2}N_{2}'
ChemSpider 2D Image | N-{[1-(2,4-Dichlorobenzyl)-2-methyl-1H-indol-3-yl]methyl}-1-phenyl-1-butanamine | C27H28Cl2N2

N-{[1-(2,4-Dichlorobenzyl)-2-methyl-1H-indol-3-yl]methyl}-1-phenyl-1-butanamine

  • Molecular FormulaC27H28Cl2N2
  • Average mass451.431 Da
  • Monoisotopic mass450.162964 Da
  • ChemSpider ID11869879

More details:

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

1H-Indole-3-methanamine, 1-[(2,4-dichlorophenyl)methyl]-2-methyl-N-(1-phenylbutyl)- [ACD/Index Name]
N-{[1-(2,4-Dichlorbenzyl)-2-methyl-1H-indol-3-yl]methyl}-1-phenyl-1-butanamin [German] [ACD/IUPAC Name]
N-{[1-(2,4-Dichlorobenzyl)-2-methyl-1H-indol-3-yl]methyl}-1-phenyl-1-butanamine [ACD/IUPAC Name]
N-{[1-(2,4-Dichlorobenzyl)-2-méthyl-1H-indol-3-yl]méthyl}-1-phényl-1-butanamine [French] [ACD/IUPAC Name]
[1-(2,4-Dichloro-benzyl)-2-methyl-1H-indol-3-ylmethyl]-(1-phenyl-butyl)-amine
N-{[1-(2,4-dichlorobenzyl)-2-methyl-1H-indol-3-yl]methyl}-1-phenylbutan-1-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.3±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 249.64
ACD/KOC (pH 5.5): 251.85
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 3738.28
ACD/KOC (pH 7.4): 3771.40
Polar Surface Area: 17 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 385.2±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) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  0.0009213
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3421e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  -8.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5044
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7599  (months      )
   Biowin4 (Primary Survey Model) :   2.8454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4671
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0991
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  3.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.4785 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.376 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.472E+008
      Log Koc:  8.393 

 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 = 2.837 (BCF = 687.6)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+007  hours   (1.192E+006 days)
    Half-Life from Model Lake :  3.12E+008  hours   (1.3E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00752         0.846        1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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