ChemSpider 2D Image | 2,3-Diisopropoxy-6-(3-methylbutyl)-6H-indolo[2,3-b]quinoxaline | C25H31N3O2

2,3-Diisopropoxy-6-(3-methylbutyl)-6H-indolo[2,3-b]quinoxaline

  • Molecular FormulaC25H31N3O2
  • Average mass405.533 Da
  • Monoisotopic mass405.241638 Da
  • ChemSpider ID1295186

More details:

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

2,3-Diisopropoxy-6-(3-methylbutyl)-6H-indolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
2,3-Diisopropoxy-6-(3-methylbutyl)-6H-indolo[2,3-b]quinoxaline [ACD/IUPAC Name]
2,3-Diisopropoxy-6-(3-méthylbutyl)-6H-indolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline, 6-(3-methylbutyl)-2,3-bis(1-methylethoxy)- [ACD/Index Name]
374617-35-3 [RN]
6-(3-methylbutyl)-2,3-bis(propan-2-yloxy)-6H-indolo[2,3-b]quinoxaline
6-(3-METHYLBUTYL)-2,3-DI(PROPAN-2-YLOXY)INDOLO[3,2-B]QUINOXALINE
8,9-bis(methylethoxy)-5-(3-methylbutyl)indolo[2,3-b]quinoxaline

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

ZINC01828455 [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: 560.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 119.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.84
    ACD/LogD (pH 5.5): 6.37
    ACD/BCF (pH 5.5): 40896.46
    ACD/KOC (pH 5.5): 69466.50
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41176.21
    ACD/KOC (pH 7.4): 69941.69
    Polar Surface Area: 49 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 348.7±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.0001648
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090263 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.3831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9319  (months      )
   Biowin4 (Primary Survey Model) :   3.1289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1901
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3783
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 16.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  6.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.8533 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.396 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.231E+005
      Log Koc:  5.090 

 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 = 4.575 (BCF = 3.756e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.799E+007  hours   (3.666E+006 days)
    Half-Life from Model Lake : 9.599E+008  hours   (3.999E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00223         0.747        1000       
   Water     1.33            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

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