ChemSpider 2D Image | 1-Nitro-8b,9a-dihydropyreno[4,5-b]oxirene | C16H9NO3

1-Nitro-8b,9a-dihydropyreno[4,5-b]oxirene

  • Molecular FormulaC16H9NO3
  • Average mass263.248 Da
  • Monoisotopic mass263.058258 Da
  • ChemSpider ID96957

More details:

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

1-Nitro-8b,9a-dihydropyreno[4,5-b]oxiren [German] [ACD/IUPAC Name]
1-Nitro-8b,9a-dihydropyreno[4,5-b]oxirene [ACD/IUPAC Name]
1-Nitro-8b,9a-dihydropyréno[4,5-b]oxirène [French] [ACD/IUPAC Name]
Pyreno[4,5-b]oxirene, 8b,9a-dihydro-1-nitro- [ACD/Index Name]
105596-43-8 [RN]
1-Nitropyrene 9,10-oxide
1-Nitropyrene-9,10-oxide
8b,9a-Dihydro-1-nitropyreno(4,5-b)oxirene
Pyrene, 4,5-dihydro-4,5-epoxy-3-nitro-
Pyreno(4,5-b)oxirene, 8b,9a-dihydro-1-nitro-

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

CCRIS 2127 [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: 487.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 235.7±27.4 °C
Index of Refraction: 1.842
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 614.63
ACD/KOC (pH 5.5): 3449.00
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 614.63
ACD/KOC (pH 7.4): 3449.00
Polar Surface Area: 58 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 170.7±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-006 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):  0.5021
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.291E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0302
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2191
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2371
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 11.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4607 E-12 cm3/molecule-sec
      Half-Life =     2.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8200
      Log Koc:  3.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.530E+003  L/mol-sec
  Ka Half-Life at pH 7:      45.650  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.094 (BCF = 124.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.089E+006  hours   (2.954E+005 days)
    Half-Life from Model Lake : 7.734E+007  hours   (3.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00144         57.6         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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