ChemSpider 2D Image | KO2680000 | C12H9NO3

KO2680000

  • Molecular FormulaC12H9NO3
  • Average mass215.205 Da
  • Monoisotopic mass215.058243 Da
  • ChemSpider ID11613

More details:






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

1-Nitro-4-phenoxybenzene [ACD/IUPAC Name]
1-Nitro-4-phenoxy-benzene
1-Nitro-4-phénoxybenzène [French] [ACD/IUPAC Name]
1-Nitro-4-phenoxybenzol [German] [ACD/IUPAC Name]
210-656-1 [EINECS]
4-Nitrodiphenyl ether
4-Nitrophenyl phenyl ether
620-88-2 [RN]
Benzene, 1-nitro-4-phenoxy- [ACD/Index Name]
Ether, p-nitrophenyl phenyl (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2051911 [DBID]
6SV296C6QI [DBID]
AI3-09331 [DBID]
BRN 2051911 [DBID]
CCRIS 1947 [DBID]
N21901_ALDRICH [DBID]
NSC 5420 [DBID]
NSC 57080 [DBID]
NSC5420 [DBID]
NSC57080 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B25596
      Irritant SynQuest 4654-1-73
  • Gas Chromatography
    • Retention Index (Kovats):

      1839 (estimated with error: 89) NIST Spectra mainlib_50872, replib_10041
    • Retention Index (Lee):

      316.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 620882; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1815.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 180 C; End T: 260 C; End time: 1 min; Start time: 0.5 min; CAS no: 620882; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of compounds of environmental concern: II. Diphenyl ethers, J. Hi. Res. Chromatogr., 15, 1992, 160-164.) NIST Spectra nist ri
      1864.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 305 C; CAS no: 620882; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robbat, A., Jr.; Corso, N.P.; Doherty, P.J.; Wolf, M.H., Gas chromatographic chemiluminescent detection and evaluation of predictive models for identifying nitrated polycyclic aromatic hydrocarbons in a diesel fuel particulate extract, Anal. Chem., 58, 1986, 2078-2084.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 320.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 141.3±22.4 °C
Index of Refraction: 1.606
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.80
ACD/KOC (pH 5.5): 2494.17
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.80
ACD/KOC (pH 7.4): 2494.17
Polar Surface Area: 55 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 171.9±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) =  3.87
    Log Kow (Exper. database match) =  3.92
       Exper. Ref:  Nandihalli,UB et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00031  (Modified Grain method)
    MP  (exp database):  61 deg C
    BP  (exp database):  320 deg C
    Subcooled liquid VP: 0.000671 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):  6.675
       log Kow used: 3.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-007  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (exp database)
  Log Kaw used:  -4.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.8163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1535
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1593
 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):  0.0895 Pa (0.000671 mm Hg)
  Log Koa (Koawin est  ): 8.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.00852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3423 E-12 cm3/molecule-sec
      Half-Life =     2.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2962
      Log Koc:  3.472 

 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 = 208.2)
       log Kow used: 3.92 (expkow database)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      368.6  hours   (15.36 days)
    Half-Life from Model Lake :       4144  hours   (172.6 days)

 Removal In Wastewater Treatment:
    Total removal:              26.63  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.24  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            59.1         1000       
   Water     16.7            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  3.27            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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