ChemSpider 2D Image | Phenanthro[3,4-h]isoquinoline | C21H13N

Phenanthro[3,4-h]isoquinoline

  • Molecular FormulaC21H13N
  • Average mass279.335 Da
  • Monoisotopic mass279.104797 Da
  • ChemSpider ID9682209

More details:






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

Phenanthro[3,4-h]isochinolin [German] [ACD/IUPAC Name]
Phénanthro[3,4-h]isoquinoléine [French] [ACD/IUPAC Name]
Phenanthro[3,4-h]isoquinoline [ACD/Index Name] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.8±14.2 °C
Index of Refraction: 1.824
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 8917.75
ACD/KOC (pH 5.5): 20010.24
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15320.26
ACD/KOC (pH 7.4): 34376.61
Polar Surface Area: 13 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 219.1±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.01802
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-010  atm-m3/mole
   Group Method:   1.38E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -7.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0427
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7825  (months      )
   Biowin4 (Primary Survey Model) :   2.7425  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0121
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4045
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  4.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.997 

 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): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 3.666 (BCF = 4638)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.091E+006  hours   (2.955E+005 days)
    Half-Life from Model Lake : 7.736E+007  hours   (3.223E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00419         5.13         1000       
   Water     3.45            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  40.4            1.3e+004     0          
     Persistence Time: 4.51e+003 hr




                    

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