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

25823-49-8 [RN]
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]
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, version: 14.00

    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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