ChemSpider 2D Image | 5,6-Dihydrobenzo[h]cinnolin-3-amine | C12H11N3

5,6-Dihydrobenzo[h]cinnolin-3-amine

  • Molecular FormulaC12H11N3
  • Average mass197.236 Da
  • Monoisotopic mass197.095291 Da
  • ChemSpider ID4450347

More details:






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

5,6-Dihydrobenzo[h]cinnolin-3-amin [German] [ACD/IUPAC Name]
5,6-Dihydrobenzo[h]cinnolin-3-amine [ACD/IUPAC Name]
5,6-Dihydrobenzo[h]cinnolin-3-amine [French] [ACD/IUPAC Name]
5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
Benzo[h]cinnolin-3-amine, 5,6-dihydro- [ACD/Index Name]
5H,6H-benzo[h]cinnolin-3-amine
627529-41-3 [RN]
DRG
MFCD16871477
Nc1cc2CCc3ccccc3c2nn1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 279.7±12.6 °C
Index of Refraction: 1.685
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 26.14
ACD/KOC (pH 5.5): 295.33
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.70
ACD/KOC (pH 7.4): 584.25
Polar Surface Area: 52 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 154.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  132.6
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.931E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5288
   Biowin2 (Non-Linear Model)     :   0.3637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1154
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1294
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 11.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.0646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0681 E-12 cm3/molecule-sec
      Half-Life =     1.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5637
      Log Koc:  3.751 

 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 = 1.579 (BCF = 37.92)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.721E+006  hours   (4.051E+005 days)
    Half-Life from Model Lake : 1.061E+008  hours   (4.419E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000656        25.5         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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