ChemSpider 2D Image | fumiquinazoline D | C21H18N4O2

fumiquinazoline D

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID8265309

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,4R)-4-(1H-Indol-3-ylmethyl)-1-methyl-2H-pyrazino[2,1-b]chinazolin-3,6(1H,4H)-dion [German] [ACD/IUPAC Name]
(1S,4R)-4-(1H-Indol-3-ylmethyl)-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione [ACD/IUPAC Name]
(1S,4R)-4-(1H-Indol-3-ylméthyl)-1-méthyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione [French] [ACD/IUPAC Name]
169626-35-1 [RN]
2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 4-(1H-indol-3-ylmethyl)-1-methyl-, (1S,4R)- [ACD/Index Name]
fumiquinazoline D
fumiquinazoline F
2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione,4-(1H-indol-3-ylmethyl)-1-methyl-, (1S,4R)-
FQF
  • Miscellaneous

    • Chemical Class:

      A fumiquinazoline that consists of pyrazino[2,1-<ital>b</ital>]quinazoline-3,6(1<element>H</element>,4<element>H</element>)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. ChEBI CHEBI:64550
      A fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. ChEBI CHEBI:64550

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.758
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.02
ACD/KOC (pH 5.5): 193.96
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.02
ACD/KOC (pH 7.4): 193.96
Polar Surface Area: 78 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 246.6±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.37E-012 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):  465.9
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -14.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0519
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.6730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0573
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2810
 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):  1.12E-009 Pa (8.37E-012 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+003 
       Octanol/air (Koa) model:  1.25E+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 = 233.5498 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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    :  1.666E+005
      Log Koc:  5.222 

 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 = 0.267 (BCF = 1.851)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+013  hours   (5.296E+011 days)
    Half-Life from Model Lake : 1.387E+014  hours   (5.778E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00018         1.1          1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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