ChemSpider 2D Image | 14606 | C19H11N

14606

  • Molecular FormulaC19H11N
  • Average mass253.297 Da
  • Monoisotopic mass253.089142 Da
  • ChemSpider ID19953113

More details:






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

Pyrenoline
10-azabenzo(a)pyrene
10-Azabenzo[a]pyrene
14606
189-92-4 [RN]
24407-49-6 [RN]
MFCD00215938
Phenaleno[1,9-gh]chinolin [German] [ACD/IUPAC Name]
Phénaléno[1,9-gh]quinoléine [French] [ACD/IUPAC Name]
Phenaleno[1,9-gh]quinoline [ACD/Index Name] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 480.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 216.9±12.7 °C
Index of Refraction: 1.905
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5634.55
ACD/KOC (pH 5.5): 16585.40
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5946.15
ACD/KOC (pH 7.4): 17502.60
Polar Surface Area: 13 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 189.3±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) =  5.08
    Log Kow (Exper. database match) =  5.53
       Exper. Ref:  Helweg,C et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 5.45E-007 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):  0.03334
       log Kow used: 5.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   8.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (exp database)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0303
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8401  (months      )
   Biowin4 (Primary Survey Model) :   2.7800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0490
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2136
 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):  7.27E-005 Pa (5.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0413 
       Octanol/air (Koa) model:  1.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0035 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.868E+005
      Log Koc:  5.896 

 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 = 3.558 (BCF = 3615)
       log Kow used: 5.53 (expkow database)

 Volatilization from Water:
    Henry LC:  8.48E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.099E+006  hours   (4.579E+004 days)
    Half-Life from Model Lake : 1.199E+007  hours   (4.995E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00705         5.13         1000       
   Water     4.05            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  36.7            1.3e+004     0          
     Persistence Time: 4.17e+003 hr




                    

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