ChemSpider 2D Image | Diethyl-(2-indolo[2,3-b]quinoxalin-6-yl-ethyl)-amine | C20H22N4

Diethyl-(2-indolo[2,3-b]quinoxalin-6-yl-ethyl)-amine

  • Molecular FormulaC20H22N4
  • Average mass318.415 Da
  • Monoisotopic mass318.184448 Da
  • ChemSpider ID713670

More details:

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

6H-Indolo[2,3-b]quinoxaline-6-ethanamine, N,N-diethyl- [ACD/Index Name]
Diethyl-(2-indolo[2,3-b]quinoxalin-6-yl-ethyl)-amine
N,N-Diethyl-2-(6H-indolo[2,3-b]chinoxalin-6-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-(6H-indolo[2,3-b]quinoxalin-6-yl)éthanamine [French] [ACD/IUPAC Name]
59184-53-1 [RN]
AC1LG82P
AGN-PC-0JWHQQ
diethyl(2-{6H-indolo[2,3-b]quinoxalin-6-yl}ethyl)amine
diethyl(2-indolo[2,3-b]quinoxalin-5-ylethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-080/37379001 [DBID]
BAS 02767173 [DBID]
ChemDiv1_005060 [DBID]
EU-0006454 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 508.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.5±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 2.29
    ACD/KOC (pH 5.5): 9.45
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 67.00
    ACD/KOC (pH 7.4): 276.93
    Polar Surface Area: 34 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 269.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  1.091
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -10.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1854
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9859  (months      )
   Biowin4 (Primary Survey Model) :   2.8123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1406
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1323
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 15.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4980 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.633E+004
      Log Koc:  4.666 

 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 = 2.763 (BCF = 579.8)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+009  hours   (9.463E+007 days)
    Half-Life from Model Lake : 2.478E+010  hours   (1.032E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.27e-005       1.09         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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