ChemSpider 2D Image | 4-[5-(Adamantan-1-yl)-2-(4-chlorophenyl)-1H-indol-3-yl]-1-butanamine | C28H33ClN2

4-[5-(Adamantan-1-yl)-2-(4-chlorophenyl)-1H-indol-3-yl]-1-butanamine

  • Molecular FormulaC28H33ClN2
  • Average mass433.028 Da
  • Monoisotopic mass432.233215 Da
  • ChemSpider ID4366784

More details:

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

1H-Indole-3-butanamine, 2-(4-chlorophenyl)-5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
4-[5-(Adamantan-1-yl)-2-(4-chlorophenyl)-1H-indol-3-yl]-1-butanamine [ACD/IUPAC Name]
4-[5-(Adamantan-1-yl)-2-(4-chlorophényl)-1H-indol-3-yl]-1-butanamine [French] [ACD/IUPAC Name]
4-[5-(Adamantan-1-yl)-2-(4-chlorphenyl)-1H-indol-3-yl]-1-butanamin [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 636.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.6±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 130.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 267.95
ACD/KOC (pH 5.5): 251.15
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 500.82
ACD/KOC (pH 7.4): 469.42
Polar Surface Area: 42 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 357.6±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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.94E-010 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):  0.0008326
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9062e-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 :   1.62E-011  atm-m3/mole
   Group Method:   4.15E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.528E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -9.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3835
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7731  (months      )
   Biowin4 (Primary Survey Model) :   2.8789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1633
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0367
 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):  3.92E-008 Pa (2.94E-010 mm Hg)
  Log Koa (Koawin est  ): 17.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.5 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.9565 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.509E+008
      Log Koc:  8.545 

 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 = 2.581 (BCF = 381)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.936E+009  hours   (1.223E+008 days)
    Half-Life from Model Lake : 3.203E+010  hours   (1.334E+009 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       0.0031          1            1000       
   Water     1.23            1.44e+003    1000       
   Soil      38.3            2.88e+003    1000       
   Sediment  60.5            1.3e+004     0          
     Persistence Time: 5.67e+003 hr

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