ChemSpider 2D Image | 4-(5-Chloro-2-mesityl-7-methyl-1H-indol-3-yl)-1-butanamine | C22H27ClN2

4-(5-Chloro-2-mesityl-7-methyl-1H-indol-3-yl)-1-butanamine

  • Molecular FormulaC22H27ClN2
  • Average mass354.916 Da
  • Monoisotopic mass354.186279 Da
  • ChemSpider ID3172153

More details:

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

1H-Indole-3-butanamine, 5-chloro-7-methyl-2-(2,4,6-trimethylphenyl)- [ACD/Index Name]
4-(5-Chlor-2-mesityl-7-methyl-1H-indol-3-yl)-1-butanamin [German] [ACD/IUPAC Name]
4-(5-Chloro-2-mesityl-7-methyl-1H-indol-3-yl)-1-butanamine [ACD/IUPAC Name]
4-(5-Chloro-2-mésityl-7-méthyl-1H-indol-3-yl)-1-butanamine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.6±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 26.69
ACD/KOC (pH 5.5): 48.19
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 51.08
ACD/KOC (pH 7.4): 92.24
Polar Surface Area: 42 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 313.7±3.0 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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.04166
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-011  atm-m3/mole
   Group Method:   1.20E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -9.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8233
   Biowin2 (Non-Linear Model)     :   0.4872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8584  (months      )
   Biowin4 (Primary Survey Model) :   2.8710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3015
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  4.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.9863 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.508 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.857E+006
      Log Koc:  6.836 

 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 = 4.533 (BCF = 3.413e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.192E+007  hours   (3.83E+006 days)
    Half-Life from Model Lake : 1.003E+009  hours   (4.178E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00179         0.984        1000       
   Water     1.29            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.81e+003 hr

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