ChemSpider 2D Image | N-[2-(8-tert-Butyl-3-chloro-11H-indolo[3,2-c]quinolin-11-yl)ethyl]-N,N-diethylamine | C25H30ClN3

N-[2-(8-tert-Butyl-3-chloro-11H-indolo[3,2-c]quinolin-11-yl)ethyl]-N,N-diethylamine

  • Molecular FormulaC25H30ClN3
  • Average mass407.979 Da
  • Monoisotopic mass407.212830 Da
  • ChemSpider ID486518

More details:

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

11H-Indolo[3,2-c]quinoline-11-ethanamine, 3-chloro-8-(1,1-dimethylethyl)-N,N-diethyl- [ACD/Index Name]
2-[3-Chlor-8-(2-methyl-2-propanyl)-11H-indolo[3,2-c]chinolin-11-yl]-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-[3-Chloro-8-(2-méthyl-2-propanyl)-11H-indolo[3,2-c]quinoléin-11-yl]-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
2-[3-Chloro-8-(2-methyl-2-propanyl)-11H-indolo[3,2-c]quinolin-11-yl]-N,N-diethylethanamine [ACD/IUPAC Name]
N-[2-(8-tert-Butyl-3-chloro-11H-indolo[3,2-c]quinolin-11-yl)ethyl]-N,N-diethylamine
3-Chloro-8-[1,1-dimethylethyl]-N,N-diethyl-11H-indolo[3,2-c]quinoline

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.2±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 9.66
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 516.77
ACD/KOC (pH 7.4): 725.71
Polar Surface Area: 21 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 357.4±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.00147
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2236
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3692  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3643  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3403
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0120
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 17.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  4.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.1701 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.002 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.043E+006
      Log Koc:  6.703 

 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 = 4.506 (BCF = 3.209e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.552E+008  hours   (2.313E+007 days)
    Half-Life from Model Lake : 6.057E+009  hours   (2.524E+008 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       0.000179        0.867        1000       
   Water     0.638           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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