ChemSpider 2D Image | ZE9450000 | C8H11N

ZE9450000

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID13860491

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Featured data source



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

202-437-4 [EINECS]
3,4-Dimethylanilin [German] [ACD/IUPAC Name]
3,4-Dimethylaniline [ACD/IUPAC Name]
3,4-Diméthylaniline [French] [ACD/IUPAC Name]
3,4-Dimethylbenzenamine
3,4-Xylidine
95-64-7 [RN]
Aniline, 3,4-dimethyl-
Benzenamine, 3,4-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007810 [DBID]
R27I33AIDT [DBID]
126373_ALDRICH [DBID]
240915_ALDRICH [DBID]
301493_ALDRICH [DBID]
39480_FLUKA [DBID]
39540_FLUKA [DBID]
442315_SUPELCO [DBID]
AI3-16558 [DBID]
AI3-22779 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23/24/25-33-51/53 Alfa Aesar A16928
      28-36/37-45-61 Alfa Aesar A16928
      6.1 Alfa Aesar A16928
      Danger Alfa Aesar A16928
      Danger Biosynth W-100161
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A16928
      GHS06; GHS08; GHS09 Biosynth W-100161
      H301; H311; H331; H373; H411 Biosynth W-100161
      H301-H311-H331-H373-H411 Alfa Aesar A16928
      P261; P273; P280; P301+P310; P311 Biosynth W-100161
      P280h-P273-P309-P310-P302+P352 Alfa Aesar A16928
      R23/24/25,R33,R51/53 SynQuest 3730-1-01, 60317
      S22,S24/25,S26,S28,S36/37/39,S45,S61 SynQuest 3730-1-01, 60317
      Toxic SynQuest 3730-1-01, 60317
      Toxic/Light Sensitive/Keep Cold SynQuest 3730-1-01
    • Chemical Class:

      A primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B<smallsu b>2</smallsub>, dyes, pesticides and other chemicals. ChEBI CHEBI:39901
      A primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39901
  • Gas Chromatography
    • Retention Index (Kovats):

      1219 (estimated with error: 83) NIST Spectra mainlib_291173, replib_69653, replib_221021, replib_229056
      1888.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 95647; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
    • Retention Index (Lee):

      201.78 (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: 95647; 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):

      1173.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 95647; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1177.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 95647; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      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: 95647; 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):

      1196 (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: 95647; 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: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 98.3±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): 1.72
ACD/BCF (pH 5.5): 10.87
ACD/KOC (pH 5.5): 172.88
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.66
ACD/KOC (pH 7.4): 248.99
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
    Log Kow (Exper. database match) =  1.84
       Exper. Ref:  Jayasinghe,DS et al. (1992)

 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):  0.047  (Modified Grain method)
    MP  (exp database):  51 deg C
    BP  (exp database):  228 deg C
    VP  (exp database):  2.79E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0504 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2666
       log Kow used: 1.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3800 mg/L (22 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2175.5 mg/L
    Wat Sol (Exper. database match) =  3800.00
       Exper. Ref:  BEILSTEIN

 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
   Exper Database: 1.86E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.811E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (exp database)
  Log Kaw used:  -4.119  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.959
      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):  6.72 Pa (0.0504 mm Hg)
  Log Koa (Koawin est  ): 5.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-007 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-005 
       Mackay model           :  3.57E-005 
       Octanol/air (Koa) model:  1.79E-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): 2.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.717 (BCF = 5.21)
       log Kow used: 1.84 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      347.6  hours   (14.48 days)
    Half-Life from Model Lake :       3885  hours   (161.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0899          1.28         1000       
   Water     34.6            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 736 hr




                    

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