ChemSpider 2D Image | 1-Nitronaphthalene-7,8-oxide | C10H7NO3

1-Nitronaphthalene-7,8-oxide

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID10128348

More details:

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

1-Nitronaphthalene-7,8-oxide
7-Nitro-1a,7b-dihydronaphtho[1,2-b]oxiren [German] [ACD/IUPAC Name]
7-Nitro-1a,7b-dihydronaphtho[1,2-b]oxirene [ACD/IUPAC Name]
7-Nitro-1a,7b-dihydronaphto[1,2-b]oxirène [French] [ACD/IUPAC Name]
Naphth[1,2-b]oxirene, 1a,7b-dihydro-7-nitro- [ACD/Index Name]
2-nitro-1aH,7aH-naphtho[1,2-b]oxirene
7-nitro-1aH,7bH-naphtho[1,2-b]oxirene

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

C14802 [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: 328.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 166.0±29.9 °C
Index of Refraction: 1.667
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.13
ACD/KOC (pH 5.5): 349.80
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.13
ACD/KOC (pH 7.4): 349.80
Polar Surface Area: 58 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 131.2±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000347  (Modified Grain method)
    Subcooled liquid VP: 0.00166 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):  363.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0051
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0030
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0040
 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):  0.221 Pa (0.00166 mm Hg)
  Log Koa (Koawin est  ): 8.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  6.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000489 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.00514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5258 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.6
      Log Koc:  2.328 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.112E+003  L/mol-sec
  Ka Half-Life at pH 7:       1.731  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.874 (BCF = 7.481)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.895E+004  hours   (3290 days)
    Half-Life from Model Lake : 8.614E+005  hours   (3.589E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0437          1.39         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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