ChemSpider 2D Image | 4-Nitrosophenol | C6H5NO2

4-Nitrosophenol

  • Molecular FormulaC6H5NO2
  • Average mass123.109 Da
  • Monoisotopic mass123.032028 Da
  • ChemSpider ID7443

More details:



Featured data source



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

4-Nitrosophenol [ACD/IUPAC Name]
4-Nitrosophenol [German] [ACD/IUPAC Name]
4-Nitrosophénol [French] [ACD/IUPAC Name]
Phenol, 4-nitroso- [ACD/Index Name]
[104-91-6]
1,4-Benzoquinone 4-oxime
1,4-Benzoquinone monoxime
104-91-6 [RN]
104-93-8 [RN]
1221792-18-2 [RN]
More...

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

AC-907/25014180 [DBID]
AI3-01295 [DBID]
AI3-02392 [DBID]
AI3-07621 [DBID]
AI3-19026 [DBID]
AIDS019933 [DBID]
AIDS-019933 [DBID]
AIDS159812 [DBID]
AIDS-159812 [DBID]
BRN 1856695 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 265.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 114.6±22.6 °C
Index of Refraction: 1.564
Molar Refractivity: 32.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.71
ACD/KOC (pH 5.5): 117.75
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.03
Polar Surface Area: 50 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 99.6±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) =  1.38
    Log Kow (Exper. database match) =  1.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Modified Grain method)
    MP  (exp database):  144 dec deg C
    Subcooled liquid VP: 0.188 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):  2.94e+004
       log Kow used: 1.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.446E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (exp database)
  Log Kaw used:  -6.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8047
   Biowin2 (Non-Linear Model)     :   0.8974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4430
   Biowin6 (MITI Non-Linear Model):   0.4851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  25.1 Pa (0.188 mm Hg)
  Log Koa (Koawin est  ): 7.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-006 
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5741 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.147 

 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 = 0.293 (BCF = 1.965)
       log Kow used: 1.29 (expkow database)

 Volatilization from Water:
    Henry LC:  5.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+005  hours   (4611 days)
    Half-Life from Model Lake : 1.207E+006  hours   (5.031E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.118           14.6         1000       
   Water     32.4            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 601 hr




                    

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