ChemSpider 2D Image | Nitrosobenzene | C6H5NO

Nitrosobenzene

  • Molecular FormulaC6H5NO
  • Average mass107.110 Da
  • Monoisotopic mass107.037117 Da
  • ChemSpider ID10989

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

Benzene, nitroso- [ACD/Index Name]
Nitrosobenzene [ACD/IUPAC Name] [Wiki]
Nitrosobenzène [French] [ACD/IUPAC Name]
Nitrosobenzol [German] [ACD/IUPAC Name]
209-591-1 [EINECS]
586-96-9 [RN]
C012456
CHEMBL98797
MFCD00002059 [MDL number]
NBE
More...

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

73860_FLUKA [DBID]
AIDS125280 [DBID]
AIDS-125280 [DBID]
c0314 [DBID]
C06876 [DBID]
N24609_ALDRICH [DBID]
NSC 66479 [DBID]
NSC66479 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 163.3±9.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 56.3±24.1 °C
Index of Refraction: 1.529
Molar Refractivity: 31.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.35
ACD/KOC (pH 5.5): 245.88
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.35
ACD/KOC (pH 7.4): 245.88
Polar Surface Area: 29 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 102.2±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) =  1.86
    Log Kow (Exper. database match) =  2.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99  (Modified Grain method)
    MP  (exp database):  68.5 deg C
    BP  (exp database):  58 @ 18 mm Hg deg C
    Subcooled liquid VP: 7.66 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):  2136
       log Kow used: 2.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  397.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (exp database)
  Log Kaw used:  -2.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4346
   Biowin6 (MITI Non-Linear Model):   0.5085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  1.02E+003 Pa (7.66 mm Hg)
  Log Koa (Koawin est  ): 4.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-009 
       Octanol/air (Koa) model:  1.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-007 
       Mackay model           :  2.35E-007 
       Octanol/air (Koa) model:  8.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4165 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.53
      Log Koc:  1.937 

 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 = 0.848 (BCF = 7.042)
       log Kow used: 2.01 (expkow database)

 Volatilization from Water:
    Henry LC:  5.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.8  hours
    Half-Life from Model Lake :      215.5  hours   (8.979 days)

 Removal In Wastewater Treatment:
    Total removal:               5.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                2.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.71            20.7         1000       
   Water     30.8            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 368 hr




                    

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