ChemSpider 2D Image | Benzo[c]cinnoline | C12H8N2

Benzo[c]cinnoline

  • Molecular FormulaC12H8N2
  • Average mass180.205 Da
  • Monoisotopic mass180.068741 Da
  • ChemSpider ID8835

More details:

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

2,2'-Azobiphenyl
230-17-1 [RN]
3,4-Benzocinnoline
34524-78-2 [RN]
5,6-Phenanthroline
9,10-Diazaphenanthrene
Benzo(c)cinnoline
Benzo[c]cinnolin [German] [ACD/IUPAC Name]
Benzo[c]cinnoline [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Benzo[c]cinnoline [French] [ACD/Index Name] [ACD/IUPAC Name]
More...

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

AI3-20950 [DBID]
NCIOpen2_001035 [DBID]
NSC 86935 [DBID]
NSC86935 [DBID]
ZINC00161374 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L00409
  • Gas Chromatography

    • Retention Index (Kovats):

      1770 (estimated with error: 83) NIST Spectra mainlib_63392, replib_29251, replib_101276

    • Retention Index (Lee):

      322.07 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 230171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

    • Retention Index (Linear):

      1933 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 230171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 361.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 170.2±16.1 °C
Index of Refraction: 1.740
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.95
ACD/KOC (pH 5.5): 682.31
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.07
ACD/KOC (pH 7.4): 683.66
Polar Surface Area: 26 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 144.1±3.0 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) =  2.29
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    MP  (exp database):  158 deg C
    Subcooled liquid VP: 2.91E-005 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):  38.04
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.854E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -5.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.6106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2418
   Biowin6 (MITI Non-Linear Model):   0.1524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 8.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  5.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.0044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2258
      Log Koc:  3.354 

 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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.879E+004  hours   (1200 days)
    Half-Life from Model Lake : 3.142E+005  hours   (1.309E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.459           128          1000       
   Water     20.1            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 703 hr

Click to predict properties on the Chemicalize site


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