ChemSpider 2D Image | DV5570000 | C12H9NO2

DV5570000

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID15596

More details:






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

1,1'-Biphenyl, 3-nitro- [ACD/Index Name]
2113-58-8 [RN]
218-305-4 [EINECS]
3-Nitrobiphenyl [ACD/IUPAC Name]
3-Nitrobiphenyl [German] [ACD/IUPAC Name]
3-Nitrobiphényle [French] [ACD/IUPAC Name]
DV5570000
MFCD00007245 [MDL number]
"3-NITRO-1,1`-BIPHENYL"
[2113-58-8]
More...

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

BRN 1872195 [DBID]
N15006_ALDRICH [DBID]
NSC 408697 [DBID]
NSC408697 [DBID]
ZINC02567956 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-68 Alfa Aesar L01246
      28-36/37 Alfa Aesar L01246
      H341-H302-H312-H332 Alfa Aesar L01246
      HARMFUL Alfa Aesar L01246
      P261-P280-P281-P304+P340-P405-P501a Alfa Aesar L01246
      Warning Alfa Aesar L01246
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L01246
  • Gas Chromatography
    • Retention Index (Kovats):

      1763 (estimated with error: 83) NIST Spectra mainlib_125424, replib_80520, replib_101294
      1792 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 2113588; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      1831 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 2113588; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
    • Retention Index (Lee):

      307.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2113588; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      307.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 2113588; 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
      308.3 (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: 100 C; End T: 300 C; CAS no: 2113588; 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
      308.47 (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: 2113588; 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
      308.7 (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: 40 C; End T: 300 C; CAS no: 2113588; 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
      308.75 (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: 70 C; End T: 300 C; CAS no: 2113588; 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
      310.09 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 2113588; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1813 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 2113588; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      1814.7 (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: 2113588; 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
    • Retention Index (Linear):

      1802 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 140 C; End T: 320 C; CAS no: 2113588; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      1808 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 320 C; CAS no: 2113588; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 161.4±14.9 °C
Index of Refraction: 1.605
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.14
ACD/KOC (pH 5.5): 2454.46
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.14
ACD/KOC (pH 7.4): 2454.46
Polar Surface Area: 46 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 166.6±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  2926
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -13.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1812
   Biowin6 (MITI Non-Linear Model):   0.1281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2423
 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):  2.56E-008 Pa (1.92E-010 mm Hg)
  Log Koa (Koawin est  ): 15.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1116 E-12 cm3/molecule-sec
      Half-Life =     2.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.217 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    :  5158
      Log Koc:  3.713 

 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 = 0.358 (BCF = 2.281)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+012  hours   (7.654E+010 days)
    Half-Life from Model Lake : 2.004E+013  hours   (8.35E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.23e-005       62.4         1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr




                    

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