ChemSpider 2D Image | 5,6-Dihydrobenzo[h]cinnolin-3(2H)-one | C12H10N2O

5,6-Dihydrobenzo[h]cinnolin-3(2H)-one

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID184892

More details:






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

5,6-Dihydrobenzo[h]cinnolin-3(2H)-on [German] [ACD/IUPAC Name]
5,6-Dihydrobenzo[h]cinnolin-3(2H)-one [ACD/IUPAC Name]
5,6-Dihydrobenzo[h]cinnolin-3(2H)-one [French] [ACD/IUPAC Name]
Benzo[h]cinnolin-3(2H)-one, 5,6-dihydro- [ACD/Index Name]
25823-49-8 [RN]
2H,3H,5H,6H-BENZO[H]CINNOLIN-3-ONE
2H,5H,6H-BENZO[H]CINNOLIN-3-ONE
5,6-Dihydro-2H-benzo[h]cinnolin-3-one
5,6-Dihydrobenzo(h)cinnolin-3(2H)-one
5-24-04-00026 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0643075 [DBID]
ZINC01383887 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 57.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.42
    ACD/KOC (pH 5.5): 410.53
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.37
    ACD/KOC (pH 7.4): 409.86
    Polar Surface Area: 41 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 146.9±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) =  2.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  426.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.86E-008  (Modified Grain method)
        Subcooled liquid VP: 1.9E-006 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):  438.2
           log Kow used: 2.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  374.62 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.05E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.893E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.35  (KowWin est)
      Log Kaw used:  -7.685  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.035
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7078
       Biowin2 (Non-Linear Model)     :   0.6837
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6863  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4932  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1255
       Biowin6 (MITI Non-Linear Model):   0.0707
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1390
     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):  0.000253 Pa (1.9E-006 mm Hg)
      Log Koa (Koawin est  ): 10.035
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0118 
           Octanol/air (Koa) model:  0.00266 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.3 
           Mackay model           :  0.486 
           Octanol/air (Koa) model:  0.176 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.0251 E-12 cm3/molecule-sec
          Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.915 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5210
          Log Koc:  3.717 
    
     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 = 1.111 (BCF = 12.91)
           log Kow used: 2.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.632E+006  hours   (6.801E+004 days)
        Half-Life from Model Lake : 1.781E+007  hours   (7.42E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.73  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.64  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       0.00658         4.7          1000       
       Water     17.9            900          1000       
       Soil      82              1.8e+003     1000       
       Sediment  0.113           8.1e+003     0          
         Persistence Time: 1.56e+003 hr
    
    
    
    
                        

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