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Search term: MF = 'C_{25}H_{23}N_{3}O'
ChemSpider 2D Image | 6-(2-Isopropoxybenzyl)-9-methyl-6H-indolo[2,3-b]quinoxaline | C25H23N3O

6-(2-Isopropoxybenzyl)-9-methyl-6H-indolo[2,3-b]quinoxaline

  • Molecular FormulaC25H23N3O
  • Average mass381.470 Da
  • Monoisotopic mass381.184113 Da
  • ChemSpider ID1431124

More details:

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

6-(2-Isopropoxybenzyl)-9-methyl-6H-indolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
6-(2-Isopropoxybenzyl)-9-methyl-6H-indolo[2,3-b]quinoxaline [ACD/IUPAC Name]
6-(2-Isopropoxybenzyl)-9-méthyl-6H-indolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline, 9-methyl-6-[[2-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
2-(methylethoxy)-1-[(2-methylindolo[2,3-b]quinoxalin-5-yl)methyl]benzene
6-(2-Isopropoxy-benzyl)-9-methyl-6H-indolo[2,3-b]quinoxaline
612041-11-9 [RN]
9-methyl-6-[(2-propan-2-yloxyphenyl)methyl]indolo[3,2-b]quinoxaline
9-methyl-6-[2-(propan-2-yloxy)benzyl]-6H-indolo[2,3-b]quinoxaline

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

A3279/0139540 [DBID]
ZINC02206677 [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: 595.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.2±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 115.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 23515.98
    ACD/KOC (pH 5.5): 46817.55
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23553.45
    ACD/KOC (pH 7.4): 46892.15
    Polar Surface Area: 40 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 316.3±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-011  (Modified Grain method)
    Subcooled liquid VP: 4.61E-009 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):  0.0005183
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -9.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5473
   Biowin2 (Non-Linear Model)     :   0.1411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9684  (months      )
   Biowin4 (Primary Survey Model) :   3.0179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2861
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8146
 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):  6.15E-007 Pa (4.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88 
       Octanol/air (Koa) model:  9.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2594 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.073E+005
      Log Koc:  5.610 

 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 = 4.508 (BCF = 3.218e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.099E+008  hours   (1.291E+007 days)
    Half-Life from Model Lake : 3.381E+009  hours   (1.409E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.00203         1.28         1000       
   Water     1.45            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 5.72e+003 hr

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