ChemSpider 2D Image | 1-(3-Isopropoxypropyl)-2-[4-(2-methyl-2-propanyl)phenyl]-1H-imidazo[4,5-b]quinoxaline | C25H30N4O

1-(3-Isopropoxypropyl)-2-[4-(2-methyl-2-propanyl)phenyl]-1H-imidazo[4,5-b]quinoxaline

  • Molecular FormulaC25H30N4O
  • Average mass402.532 Da
  • Monoisotopic mass402.241974 Da
  • ChemSpider ID1520079

More details:

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

1-(3-Isopropoxypropyl)-2-[4-(2-methyl-2-propanyl)phenyl]-1H-imidazo[4,5-b]chinoxalin [German] [ACD/IUPAC Name]
1-(3-Isopropoxypropyl)-2-[4-(2-methyl-2-propanyl)phenyl]-1H-imidazo[4,5-b]quinoxaline [ACD/IUPAC Name]
1-(3-Isopropoxypropyl)-2-[4-(2-méthyl-2-propanyl)phényl]-1H-imidazo[4,5-b]quinoxaline [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-b]quinoxaline, 2-[4-(1,1-dimethylethyl)phenyl]-1-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
2-(4-tert-Butyl-phenyl)-1-(3-isopropoxy-propyl)-1H-imidazo[4,5-b]quinoxaline
2-(4-tert-butylphenyl)-1-[3-(propan-2-yloxy)propyl]-1H-imidazo[4,5-b]quinoxaline
2-(4-tert-butylphenyl)-3-(3-propan-2-yloxypropyl)imidazo[4,5-b]quinoxaline
3-{2-[4-(tert-butyl)phenyl]imidazo[5,4-b]quinoxalinyl}-1-(methylethoxy)propane
843668-25-7 [RN]

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

ZINC02407602 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 568.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 297.9±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 6.06
    ACD/BCF (pH 5.5): 23725.09
    ACD/KOC (pH 5.5): 47082.57
    ACD/LogD (pH 7.4): 6.06
    ACD/BCF (pH 7.4): 23820.05
    ACD/KOC (pH 7.4): 47271.01
    Polar Surface Area: 53 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 40.4±7.0 dyne/cm
    Molar Volume: 353.2±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.003084
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -9.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0246
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0888  (months      )
   Biowin4 (Primary Survey Model) :   3.1038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2510
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0046
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 15.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  1.01E+003 
   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 =  41.9409 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.060 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    :  1.112E+005
      Log Koc:  5.046 

 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 = 3.692 (BCF = 4921)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.942E+008  hours   (1.642E+007 days)
    Half-Life from Model Lake :   4.3E+009  hours   (1.792E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.0322          6.12         1000       
   Water     3.68            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  45.4            1.3e+004     0          
     Persistence Time: 4e+003 hr

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