ChemSpider 2D Image | 3,4-dihydro-1H-pyrimido[2,1-b]quinazolin-6(2H)-one | C11H11N3O

3,4-dihydro-1H-pyrimido[2,1-b]quinazolin-6(2H)-one

  • Molecular FormulaC11H11N3O
  • Average mass201.225 Da
  • Monoisotopic mass201.090210 Da
  • ChemSpider ID4500566

More details:






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

19801-37-7 [RN]
2,3,4,11-Tetrahydro-6H-pyrimido[2,1-b]chinazolin-6-on [German] [ACD/IUPAC Name]
2,3,4,11-Tetrahydro-6H-pyrimido[2,1-b]quinazolin-6-one [ACD/IUPAC Name]
2,3,4,11-Tétrahydro-6H-pyrimido[2,1-b]quinazolin-6-one [French] [ACD/IUPAC Name]
3,4-dihydro-1H-pyrimido[2,1-b]quinazolin-6(2H)-one
6H-pyrimido[2,1-b]quinazolin-6-one, 1,2,3,4-tetrahydro-
6H-Pyrimido[2,1-b]quinazolin-6-one, 2,3,4,11-tetrahydro- [ACD/Index Name]
[19801-37-7] [RN]
1,2,3,4-Tetrahydro-1,4a,9-triaza-anthracen-10-one
1,2,3,4-Tetrahydro-6H-pyrimido(2,1-b)quinazolin-6-one
More...

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

BAS 00989919 [DBID]
BIM-0006300.P001 [DBID]
CBMicro_006279 [DBID]
EU-0003318 [DBID]
MFCD01759147 [DBID]
ZINC00274963 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 363.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.4±23.2 °C
    Index of Refraction: 1.730
    Molar Refractivity: 56.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 3.79
    ACD/KOC (pH 5.5): 78.83
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.04
    ACD/KOC (pH 7.4): 125.82
    Polar Surface Area: 45 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 141.6±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) =  0.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  446.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  187.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
        Subcooled liquid VP: 5.91E-007 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):  1449
           log Kow used: 0.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3388.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.06E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.138E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.19  (KowWin est)
      Log Kaw used:  -11.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.553
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6281
       Biowin2 (Non-Linear Model)     :   0.7182
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5653  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1745
       Biowin6 (MITI Non-Linear Model):   0.0806
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7514
     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):  7.88E-005 Pa (5.91E-007 mm Hg)
      Log Koa (Koawin est  ): 11.553
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0381 
           Octanol/air (Koa) model:  0.0877 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.579 
           Mackay model           :  0.753 
           Octanol/air (Koa) model:  0.875 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  52.1586 E-12 cm3/molecule-sec
          Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.461 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  154
          Log Koc:  2.187 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.835E+009  hours   (3.265E+008 days)
        Half-Life from Model Lake : 8.548E+010  hours   (3.561E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       4.24e-006       4.92         1000       
       Water     45.4            900          1000       
       Soil      54.5            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 986 hr
    
    
    
    
                        

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