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ChemSpider 2D Image | 3b,4a-Dihydrooxireno[2,3]phenaleno[1,9-gh]quinoline | C19H11NO

3b,4a-Dihydrooxireno[2,3]phenaleno[1,9-gh]quinoline

  • Molecular FormulaC19H11NO
  • Average mass269.297 Da
  • Monoisotopic mass269.084076 Da
  • ChemSpider ID111786

More details:






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

Pyrenoline 4,5-oxide
3b,4a-Dihydrooxireno[2,3]phenaleno[1,9-gh]chinolin [German] [ACD/IUPAC Name]
3b,4a-Dihydrooxiréno[2,3]phénaléno[1,9-gh]quinoléine [French] [ACD/IUPAC Name]
3b,4a-Dihydrooxireno[2,3]phenaleno[1,9-gh]quinoline [ACD/IUPAC Name]
Oxireno(2,3)phenaleno(1,9-gh)quinoline, 3b,4a-dihydro-
Oxireno[2,3]phenaleno[1,9-gh]quinoline, 3b,4a-dihydro- [ACD/Index Name]
10-Azabenzo(a)pyrene 4,5-oxide
10-AZABENZO(A)PYRENE-4,5-OXIDE
10-AZABENZO[A]PYRENE 4,5-OXIDE
67977-01-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 534.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 188.1±19.0 °C
Index of Refraction: 1.878
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 918.34
ACD/KOC (pH 5.5): 4470.12
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1012.42
ACD/KOC (pH 7.4): 4928.06
Polar Surface Area: 25 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 77.5±3.0 dyne/cm
Molar Volume: 186.2±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  1.397
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34266 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -3.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2720
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0007
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1090
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.00833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 451.0459 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.074 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.150000 E-17 cm3/molecule-sec
      Half-Life =     0.094 Days (at 7E11 mol/cm3)
      Half-Life =      2.264 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.79E+004
      Log Koc:  4.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.406E+007  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.033E+007  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.157  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.671  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.015 (BCF = 1035)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      255.9  hours   (10.66 days)
    Half-Life from Model Lake :       2929  hours   (122 days)

 Removal In Wastewater Treatment:
    Total removal:              71.22  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.53  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.017           0.455        1000       
   Water     13.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  20.2            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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