ChemSpider 2D Image | 3-Nitronaphtho[2,1,8-mna]acridine 6-oxide | C19H10N2O3

3-Nitronaphtho[2,1,8-mna]acridine 6-oxide

  • Molecular FormulaC19H10N2O3
  • Average mass314.294 Da
  • Monoisotopic mass314.069153 Da
  • ChemSpider ID112333

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

3-Nitro-6-azabenzo(a)pyrene-N-oxide
3-Nitronaphtho[2,1,8-mna]acridin-6-oxid [German] [ACD/IUPAC Name]
3-Nitronaphtho[2,1,8-mna]acridine 6-oxide [ACD/IUPAC Name]
6-Oxyde de 3-nitronaphto[2,1,8-mna]acridine [French] [ACD/IUPAC Name]
Naphth[2,1,8-mna]acridine, 3-nitro-, 6-oxide [ACD/Index Name]
138835-34-4 [RN]
3-nitro-6-azabenzo(a)pyrene N-oxide
3-nitro-6-azabenzo[a]pyrene N-oxide
3-Nitronaphth(2,1,8-mna)acridine 6-oxide
Naphth(2,1,8-mna)acridine, 3-nitro-, 6-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 5259 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 582.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 306.4±27.9 °C
Index of Refraction: 1.780
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 380.42
ACD/KOC (pH 5.5): 2446.58
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.42
ACD/KOC (pH 7.4): 2446.59
Polar Surface Area: 71 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 67.2±7.0 dyne/cm
Molar Volume: 209.3±7.0 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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 3.26E-010 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):  0.05303
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3649
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5822  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3313
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3323
 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):  4.35E-008 Pa (3.26E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3894 E-12 cm3/molecule-sec
      Half-Life =     1.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+006
      Log Koc:  6.194 

 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 = 2.703 (BCF = 505.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.546E+007  hours   (2.728E+006 days)
    Half-Life from Model Lake : 7.141E+008  hours   (2.976E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0477          40.2         1000       
   Water     4.07            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.1             3.89e+004    0          
     Persistence Time: 7.41e+003 hr




                    

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