ChemSpider 2D Image | 3-Allyl-11-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C20H21N5O

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

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID2262972

More details:






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

3-Allyl-11-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-Allyl-11-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Allyl-11-(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-11-(3-methylbutyl)-3-(2-propen-1-yl)- [ACD/Index Name]
11-(3-methylbutyl)-3-prop-2-enyl-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
3-allyl-11-isopentyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one

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

ZINC04866646 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 567.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.0±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 101.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 695.04
ACD/KOC (pH 5.5): 3763.53
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 696.79
ACD/KOC (pH 7.4): 3773.02
Polar Surface Area: 63 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 270.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.7658
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7923
   Biowin2 (Non-Linear Model)     :   0.6828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5417
 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):  4.31E-007 Pa (3.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97 
       Octanol/air (Koa) model:  1.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9704 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.087E+004
      Log Koc:  4.908 

 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 = 1.837 (BCF = 68.67)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+012  hours   (7.491E+010 days)
    Half-Life from Model Lake : 1.961E+013  hours   (8.172E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.9e-006        2.85         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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