ChemSpider 2D Image | fentoxan | C12H10N2O

fentoxan

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID9894

  • Double-bond stereo - Double-bond stereo

More details:

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

(phenyl-NON-azoxy)benzene|AZOXYBENZENE
(phenyl-NON-azoxy)benzene|N,N'-DIPHENYL-DIAZENE N-OXIDE
(Z)-azoxybenzene
[(Z)-Phenyl-NNO-azoxy]benzene [ACD/IUPAC Name]
[(Z)-Phényl-NNO-azoxy]benzène [French] [ACD/IUPAC Name]
[(Z)-Phenyl-NNO-azoxy]benzol [German] [ACD/IUPAC Name]
207-802-1 [EINECS]
20972-43-4 [RN]
2CYQ7PT9SS
495-48-7 [RN]
More...

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

7462853 [DBID]
HSDB 2861 [DBID]
45763_RIEDEL [DBID]
AI3-00476 [DBID]
AIDS019581 [DBID]
AIDS-019581 [DBID]
BRN 0743984 [DBID]
CCRIS 5965 [DBID]
NCGC00091251-01 [DBID]
NSC 1796 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/22 Alfa Aesar B20021
      28 Alfa Aesar B20021
      H302-H312-H332 Alfa Aesar B20021
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar B20021
      P302+P352 Alfa Aesar B20021
      Warning Alfa Aesar B20021
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20021
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1846 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 495487; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Contemporary State of Informational Maintenance for Gas Chromatographic Identification of Chlorinated Polycyclic Aromatic Compounds, Zh. Ecol. Khim., 3(2), 1994, 111-119, In original 39-48.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 157.0±23.2 °C
Index of Refraction: 1.582
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 41 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 181.5±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.94E-010 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):  9.243e+004
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.616E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9089
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8029  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1923
   Biowin6 (MITI Non-Linear Model):   0.1456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1196
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 12.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  0.518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1895 E-12 cm3/molecule-sec
      Half-Life =     8.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.900 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    :  3231
      Log Koc:  3.509 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.401E+011  hours   (2.251E+010 days)
    Half-Life from Model Lake : 5.892E+012  hours   (2.455E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00023         216          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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