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ChemSpider 2D Image | 11-Benzyl-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C24H23N5O

11-Benzyl-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC24H23N5O
  • Average mass397.472 Da
  • Monoisotopic mass397.190247 Da
  • ChemSpider ID1525170

More details:

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

11-Benzyl-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
11-Benzyl-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
11-Benzyl-3-(3-méthylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [French] [ACD/IUPAC Name]
4H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one, 3,11-dihydro-3-(3-methylbutyl)-11-(phenylmethyl)- [ACD/Index Name]
11-benzyl-3-isopentyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-(3-methylbutyl)-11-benzyl-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
845809-46-3 [RN]
AC1M03Y9
AGN-PC-0KB6QS
AKOS008150603
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02418584 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 640.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.2±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1992.13
    ACD/KOC (pH 5.5): 7997.99
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1996.39
    ACD/KOC (pH 7.4): 8015.10
    Polar Surface Area: 63 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 307.4±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-013  (Modified Grain method)
    Subcooled liquid VP: 8.15E-011 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):  0.0695
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8966
   Biowin2 (Non-Linear Model)     :   0.8647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2641
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6134
 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):  1.09E-008 Pa (8.15E-011 mm Hg)
  Log Koa (Koawin est  ): 18.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  276 
       Octanol/air (Koa) model:  2.33E+006 
   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 =  58.1814 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.206 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    :  9.562E+005
      Log Koc:  5.981 

 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 = 2.501 (BCF = 316.6)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.129E+013  hours   (1.304E+012 days)
    Half-Life from Model Lake : 3.414E+014  hours   (1.422E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       5.13e-006       4.41         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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