ChemSpider 2D Image | 2,3-Xylidine | C8H11N

2,3-Xylidine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID13840647

More details:



Featured data source



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

2,3-Dimethylanilin [German] [ACD/IUPAC Name]
2,3-Dimethylaniline [ACD/IUPAC Name]
2,3-Diméthylaniline [French] [ACD/IUPAC Name]
2,3-Dimethylbenzenamine
2,3-Xylidine [Wiki]
2,3-Xylylamine
201-755-0 [EINECS]
3-Amino-o-xylene
87-59-2 [RN]
Benzenamine, 2,3-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

240915_ALDRICH [DBID]
301493_ALDRICH [DBID]
39460_FLUKA [DBID]
39480_FLUKA [DBID]
442315_SUPELCO [DBID]
AI3-16558 [DBID]
AIDS018976 [DBID]
AIDS-018976 [DBID]
BRN 0636243 [DBID]
BRN 0742174 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents.Reacts with hypochlorite bleaches. May be light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 933 mg kg-1, ORL-MUS LD50 1072 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-51/53 Alfa Aesar A10918
      28-36/37-45-61 Alfa Aesar A10918
      6.1 Alfa Aesar A10918
      Danger Alfa Aesar A10918
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10918
      H301-H311-H331-H373-H411 Alfa Aesar A10918
      P280h-P273-P309-P310 Alfa Aesar A10918
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1219 (estimated with error: 83) NIST Spectra mainlib_291379, replib_69551, replib_227901
    • Retention Index (Lee):

      203.11 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 87592; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1161 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 87592; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1169.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 87592; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1202 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 87592; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.08
ACD/KOC (pH 5.5): 223.90
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.73
ACD/KOC (pH 7.4): 250.03
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 124.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.121  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-15 deg C
    BP  (exp database):  221.5 deg C
    VP  (exp database):  7.50E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1392
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2175.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-006  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -4.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5654
   Biowin2 (Non-Linear Model)     :   0.6307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3015
   Biowin6 (MITI Non-Linear Model):   0.2272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4716
 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):  10 Pa (0.075 mm Hg)
  Log Koa (Koawin est  ): 6.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-007 
       Octanol/air (Koa) model:  3.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 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 = 0.971 (BCF = 9.362)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      258.9  hours   (10.79 days)
    Half-Life from Model Lake :       2917  hours   (121.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0784          1.28         1000       
   Water     28.1            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 830 hr




                    

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