ChemSpider 2D Image | nitrobenzo(e)pyrene | C20H11NO2

nitrobenzo(e)pyrene

  • Molecular FormulaC20H11NO2
  • Average mass297.307 Da
  • Monoisotopic mass297.078979 Da
  • ChemSpider ID102845

More details:

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

1-nitrobenzo(e)pyrene
1-Nitrobenzo[e]pyren [German] [ACD/IUPAC Name]
1-Nitrobenzo[e]pyrene [ACD/IUPAC Name]
1-Nitrobenzo[e]pyrène [French] [ACD/IUPAC Name]
91259-16-4 [RN]
Benzo(e)pyrene, nitro-
Benzo[e]pyrene, 1-nitro- [ACD/Index Name]
nitrobenzo(e)pyrene
1-Nitro-benzo[e]pyrene
3-nitrobenzo(e)pyrene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1IP76O9Q08 [DBID]
CCRIS 1528 [DBID]
UNII:1IP76O9Q08 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 533.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 265.4±14.3 °C
Index of Refraction: 1.901
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30535.17
ACD/KOC (pH 5.5): 56468.25
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30535.17
ACD/KOC (pH 7.4): 56468.25
Polar Surface Area: 46 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 207.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-017  (Modified Grain method)
    Subcooled liquid VP: 3.12E-014 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):  3.042
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0099758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.336E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -16.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6050
   Biowin2 (Non-Linear Model)     :   0.2241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1013
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6075
 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):  4.16E-012 Pa (3.12E-014 mm Hg)
  Log Koa (Koawin est  ): 19.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+005 
       Octanol/air (Koa) model:  7.26E+006 
   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 =  60.7410 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.603E+005
      Log Koc:  5.748 

 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 = 1.554 (BCF = 35.81)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+015  hours   (5.985E+013 days)
    Half-Life from Model Lake : 1.567E+016  hours   (6.529E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00029         3.2          1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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