ChemSpider 2D Image | MFCD00092264 | C18H10N2O4

MFCD00092264

  • Molecular FormulaC18H10N2O4
  • Average mass318.283 Da
  • Monoisotopic mass318.064056 Da
  • ChemSpider ID309158

More details:

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

6,12-Dinitrochrysen [German] [ACD/IUPAC Name]
6,12-Dinitrochrysene [ACD/IUPAC Name]
6,12-Dinitrochrysène [French] [ACD/IUPAC Name]
7495-99-0 [RN]
Chrysene, 6,12-dinitro- [ACD/Index Name]
MFCD00092264

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

NSC407606 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 570.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 286.7±17.4 °C
Index of Refraction: 1.809
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7861.75
ACD/KOC (pH 5.5): 21379.78
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7861.75
ACD/KOC (pH 7.4): 21379.78
Polar Surface Area: 92 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 215.5±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-019  (Modified Grain method)
    Subcooled liquid VP: 8.87E-016 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):  0.8939
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.493E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -18.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3668
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5246  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5764  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3524
   Biowin6 (MITI Non-Linear Model):   0.0005
 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):  1.18E-013 Pa (8.87E-016 mm Hg)
  Log Koa (Koawin est  ): 21.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+007 
       Octanol/air (Koa) model:  2.54E+008 
   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    :  1.401E+006
      Log Koc:  6.147 

 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 = 1.576 (BCF = 37.68)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.844E+016  hours   (2.018E+015 days)
    Half-Life from Model Lake : 5.284E+017  hours   (2.202E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       9.98e-005       230          1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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