ChemSpider 2D Image | Deoxyvasicinone | C11H10N2O

Deoxyvasicinone

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID61559

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

2,3-Dihydropyrrolo[2,1-b]chinazolin-9(1H)-on [German] [ACD/IUPAC Name]
2,3-Dihydropyrrolo[2,1-b]quinazolin-9(1H)-one [ACD/IUPAC Name]
2,3-Dihydropyrrolo[2,1-b]quinazolin-9(1H)-one [French] [ACD/IUPAC Name]
530-53-0 [RN]
Deoxyvasicinone
Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-
Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-dihydro- [ACD/Index Name]
[530-53-0] [RN]
1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-9-one
1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10659 [DBID]
MLS000088451 [DBID]
NSC 159478 [DBID]
NSC159478 [DBID]
SMR000024071 [DBID]
ZINC00226366 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 345.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.6±23.2 °C
    Index of Refraction: 1.709
    Molar Refractivity: 53.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.66
    ACD/KOC (pH 5.5): 103.28
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.88
    ACD/KOC (pH 7.4): 108.24
    Polar Surface Area: 33 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 136.9±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) =  1.16
        Log Kow (Exper. database match) =  1.07
           Exper. Ref:  Sangster (1993)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  347.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000153 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):  6260
           log Kow used: 1.07 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3135.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.23E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.145E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.07  (exp database)
      Log Kaw used:  -7.594  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.664
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8690
       Biowin2 (Non-Linear Model)     :   0.9550
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7334  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7845  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3768
       Biowin6 (MITI Non-Linear Model):   0.3156
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4736
     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):  0.0204 Pa (0.000153 mm Hg)
      Log Koa (Koawin est  ): 8.664
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000147 
           Octanol/air (Koa) model:  0.000113 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00528 
           Mackay model           :  0.0116 
           Octanol/air (Koa) model:  0.00898 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.9421 E-12 cm3/molecule-sec
          Half-Life =     0.896 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.748 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  664.9
          Log Koc:  2.823 
    
     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 = 0.124 (BCF = 1.33)
           log Kow used: 1.07 (expkow database)
    
     Volatilization from Water:
        Henry LC:  6.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.282E+006  hours   (5.343E+004 days)
        Half-Life from Model Lake : 1.399E+007  hours   (5.829E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       0.00797         21.5         1000       
       Water     39.9            900          1000       
       Soil      60              1.8e+003     1000       
       Sediment  0.0855          8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

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