ChemSpider 2D Image | 1-Nitroso-4-phenoxybenzene | C12H9NO2

1-Nitroso-4-phenoxybenzene

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID103162

More details:

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

4-Nitrosodiphenyl ether
1-Nitroso-4-phenoxybenzene [ACD/IUPAC Name]
1-Nitroso-4-phénoxybenzène [French] [ACD/IUPAC Name]
1-Nitroso-4-phenoxybenzol [German] [ACD/IUPAC Name]
52671-42-8 [RN]
Benzene, 1-nitroso-4-phenoxy- [ACD/Index Name]
4-Nitrosobiphenyl ether
53755-57-0 [RN]
Ether, p-nitrosophenyl phenyl
p-Nitrosophenyl phenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2522311 [DBID]
CCRIS 1949 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 146.1±17.6 °C
Index of Refraction: 1.569
Molar Refractivity: 58.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.52
ACD/KOC (pH 5.5): 977.04
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.52
ACD/KOC (pH 7.4): 977.04
Polar Surface Area: 39 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 177.2±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000924  (Modified Grain method)
    Subcooled liquid VP: 0.00309 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):  19.86
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9127
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3887
   Biowin6 (MITI Non-Linear Model):   0.3055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 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):  0.412 Pa (0.00309 mm Hg)
  Log Koa (Koawin est  ): 8.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-006 
       Octanol/air (Koa) model:  4.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000263 
       Mackay model           :  0.000582 
       Octanol/air (Koa) model:  0.00324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3369 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1343
      Log Koc:  3.128 

 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 = 2.318 (BCF = 207.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      673.3  hours   (28.05 days)
    Half-Life from Model Lake :       7463  hours   (311 days)

 Removal In Wastewater Treatment:
    Total removal:              26.59  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.25  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.506           14.8         1000       
   Water     16.9            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.3             8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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