ChemSpider 2D Image | Naphthanthrone | C19H10O

Naphthanthrone

  • Molecular FormulaC19H10O
  • Average mass254.282 Da
  • Monoisotopic mass254.073166 Da
  • ChemSpider ID17293

More details:






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

3074-00-8 [RN]
6H-Benzo[cd]pyren-6-on [German] [ACD/IUPAC Name]
6H-Benzo[cd]pyren-6-one [ACD/Index Name] [ACD/IUPAC Name]
6H-Benzo[cd]pyrén-6-one [French] [ACD/IUPAC Name]
Naphthanthrone
6H-Benzo(cd)pyren-6-one
6H-Benzo[CD]Pyrene-6-one

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

M9WAZ0827H [DBID]
CCRIS 3172 [DBID]
NCIOpen2_003980 [DBID]
NSC 74892 [DBID]
NSC74892 [DBID]
UNII:M9WAZ0827H [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 230.6±15.9 °C
Index of Refraction: 1.874
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6396.62
ACD/KOC (pH 5.5): 18445.51
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6396.62
ACD/KOC (pH 7.4): 18445.51
Polar Surface Area: 17 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 181.9±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  0.05027
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -6.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0240
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8154  (months      )
   Biowin4 (Primary Survey Model) :   2.7564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1555
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5101
 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):  7.89E-005 Pa (5.92E-007 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2119 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.07E+004
      Log Koc:  4.610 

 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 = 2.552 (BCF = 356.7)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+005  hours   (4744 days)
    Half-Life from Model Lake : 1.242E+006  hours   (5.176E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0505          13.4         1000       
   Water     5.31            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  31.3            1.3e+004     0          
     Persistence Time: 3.5e+003 hr




                    

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