ChemSpider 2D Image | 1-Nitro-3-nitrosopyrene | C16H8N2O3

1-Nitro-3-nitrosopyrene

  • Molecular FormulaC16H8N2O3
  • Average mass276.246 Da
  • Monoisotopic mass276.053497 Da
  • ChemSpider ID112649

More details:

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

144886-19-1 [RN]
1-Nitro-3-nitrosopyren [German] [ACD/IUPAC Name]
1-Nitro-3-nitrosopyrene [ACD/IUPAC Name]
1-Nitro-3-nitrosopyrène [French] [ACD/IUPAC Name]
Pyrene, 1-nitro-3-nitroso- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 504.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 258.9±25.4 °C
Index of Refraction: 1.762
Molar Refractivity: 75.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1238.84
ACD/KOC (pH 5.5): 5696.12
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1238.84
ACD/KOC (pH 7.4): 5696.12
Polar Surface Area: 75 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 183.5±7.0 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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-016  (Modified Grain method)
    Subcooled liquid VP: 1.22E-013 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):  11.05
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -17.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0418
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7871  (months      )
   Biowin4 (Primary Survey Model) :   2.7455  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0562
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3651
 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):  1.63E-011 Pa (1.22E-013 mm Hg)
  Log Koa (Koawin est  ): 19.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+005 
       Octanol/air (Koa) model:  1.67E+007 
   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 =  19.5106 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.579 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    :  1.118E+006
      Log Koc:  6.048 

 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 = 1.164 (BCF = 14.58)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+016  hours   (4.285E+014 days)
    Half-Life from Model Lake : 1.122E+017  hours   (4.674E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       7.34e-006       13.2         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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