ChemSpider 2D Image | ZE4686000 | C8H9NO2

ZE4686000

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID6420

More details:






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

1,3-Dimethyl-2-nitrobenzene [ACD/IUPAC Name]
1,3-Diméthyl-2-nitrobenzène [French] [ACD/IUPAC Name]
1,3-Dimethyl-2-nitrobenzol [German] [ACD/IUPAC Name]
2,6-dimethyl nitrobenzene
201-333-6 [EINECS]
2-Nitro-m-xylene
81-20-9 [RN]
Benzene, 1,3-dimethyl-2-nitro- [ACD/Index Name]
MFCD00007181 [MDL number]
nitro m-xylene
More...

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

6G9386D931 [DBID]
40900_FLUKA [DBID]
442243_SUPELCO [DBID]
45991_RIEDEL [DBID]
BRN 2046066 [DBID]
CCRIS 3119 [DBID]
N28353_ALDRICH [DBID]
NCGC00091683-01 [DBID]
NSC 9811 [DBID]
NSC9811 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-MUS LD50 45 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21-51/53 Alfa Aesar L05546
      6.1 Alfa Aesar L05546
      9-36/37-57 Alfa Aesar L05546
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L05546
      GHS09 Biosynth W-104214
      H312-H332-H411 Alfa Aesar L05546
      H411 Biosynth W-104214
      HARMFUL TO THE ENVIRONMENT / HARMFUL Alfa Aesar L05546
      P261-P280-P304+P340-P312-P363-P501a Alfa Aesar L05546
      P273 Biosynth W-104214
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic SynQuest 4754-1-13, 51508
      Toxic/Harmful/Keep Cold SynQuest 4754-1-13
      Warning Alfa Aesar L05546
      Warning Biosynth W-104214
  • Gas Chromatography
    • Retention Index (Kovats):

      1302 (estimated with error: 83) NIST Spectra mainlib_290835, replib_71187, replib_230002
    • Retention Index (Normal Alkane):

      1197.1 (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: 4 K/min; Start T: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 81209; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1209.8 (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: 4 K/min; Start T: 125 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 81209; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1173.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 81209; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 224.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.547
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.21
ACD/KOC (pH 5.5): 974.99
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.21
ACD/KOC (pH 7.4): 974.99
Polar Surface Area: 46 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 133.8±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-008 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):  1.856e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.839E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -12.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7844
   Biowin2 (Non-Linear Model)     :   0.8810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3577
   Biowin6 (MITI Non-Linear Model):   0.3458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6315
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  4.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1131 E-12 cm3/molecule-sec
      Half-Life =     3.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.3
      Log Koc:  2.572 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+011  hours   (4.203E+009 days)
    Half-Life from Model Lake :   1.1E+012  hours   (4.585E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.05e-006       82.5         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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