ChemSpider 2D Image | 1,6-dinitrobenzo(a)pyrene | C20H10N2O4

1,6-dinitrobenzo(a)pyrene

  • Molecular FormulaC20H10N2O4
  • Average mass342.304 Da
  • Monoisotopic mass342.064056 Da
  • ChemSpider ID77904

More details:

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

1,6-dinitrobenzo(a)pyrene
1,6-Dinitrobenzo[pqr]tetraphen [German] [ACD/IUPAC Name]
1,6-Dinitrobenzo[pqr]tetraphene [ACD/IUPAC Name]
1,6-Dinitrobenzo[pqr]tétraphène [French] [ACD/IUPAC Name]
128714-75-0 [RN]
Benzo[a]pyrene, 1,6-dinitro- [ACD/Index Name]
1,6-DINITROBENZO[A]PYRENE
Benzo(a)pyrene, 1,6-dinitro-
Benzo[a]pyrene,1,6-dinitro-

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

A82AB37QSX [DBID]
BRN 4330649 [DBID]
CCRIS 4101 [DBID]
UNII:A82AB37QSX [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 587.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 292.2±18.7 °C
Index of Refraction: 1.915
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 23009.16
ACD/KOC (pH 5.5): 46114.19
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 23009.16
ACD/KOC (pH 7.4): 46114.19
Polar Surface Area: 92 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 219.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-020  (Modified Grain method)
    Subcooled liquid VP: 3.48E-017 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):  0.2022
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -18.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4715  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5418  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4239
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7700
 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):  4.64E-015 Pa (3.48E-017 mm Hg)
  Log Koa (Koawin est  ): 22.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+008 
       Octanol/air (Koa) model:  5.97E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1171 E-12 cm3/molecule-sec
      Half-Life =     9.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.898 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    :  4.767E+006
      Log Koc:  6.678 

 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 = 2.029 (BCF = 106.9)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.108E+017  hours   (1.295E+016 days)
    Half-Life from Model Lake : 3.391E+018  hours   (1.413E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00039         230          1000       
   Water     4.72            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.574           3.89e+004    0          
     Persistence Time: 7.63e+003 hr

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