ChemSpider 2D Image | BZ5410000 | C7H9NO


  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID13860775

More details:

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

201-963-1 [EINECS]
2-Methoxyanilin [German] [ACD/IUPAC Name]
2-Methoxyaniline [ACD/IUPAC Name]
2-Méthoxyaniline [French] [ACD/IUPAC Name]
90-04-0 [RN]
Benzenamine, 2-methoxy- [ACD/Index Name]

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

MFCD00007688 [DBID]
NUX042F201 [DBID]
10460_FLUKA [DBID]
10480_FLUKA [DBID]
AI3-08584 [DBID]
AI3-52519 [DBID]
AIDS019932 [DBID]
AIDS-019932 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Red or yellow, oily liquid with an amine-like odor. [Note: A solid below 41F.] NIOSH BZ5410000
      reddish or brown liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, acid anhydrides,chloroformates, acids, some plastics, rubber. Air sensitive. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2000 mg kg-1, ORL-RBT LD50 870 mg kg-1, ORL-BWD LD50 422 mg kg-1, ORL-MUS LD50 1400 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      45-23/24/25-68 Alfa Aesar A10288
      53-45 Alfa Aesar A10288
      6.1 Alfa Aesar A10288
      Danger Alfa Aesar A10288
      Danger Biosynth W-100344
      DANGER: POISON, cancer risk, causes liver damage Alfa Aesar A10288
      GHS06; GHS08 Biosynth W-100344
      H301; H311; H331; H341; H350 Biosynth W-100344
      H301-H311-H331-H350-H341 Alfa Aesar A10288
      IRRITANT Matrix Scientific 075608
      P201; P261; P280; P301+P310; P311 Biosynth W-100344
      P201-P309-P310 Alfa Aesar A10288
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      WARNING: Irritates eyes, lungs, may be harmful if swallowed Alfa Aesar 43840, 43841
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BZ5410000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BZ5410000
    • Symptoms:

      Headache, dizziness; cyanosis; red blood cell Heinz bodies; [potential occupational carcinogen] NIOSH BZ5410000
    • Target Organs:

      Blood, kidneys, liver, cardiovascular system, central nervous system Cancer Site [in animals: tumors of the thyroid gland, bladder & kidneys] NIOSH BZ5410000
    • Incompatibility:

      Strong oxidizers NIOSH BZ5410000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH BZ5410000
    • Exposure Limits:

      NIOSH REL : Ca TWA 0.5 mg/m 3 [skin] See Appendix A OSHA PEL : TWA 0.5 mg/m 3 [skin] NIOSH BZ5410000
    • Chemical Class:

      A substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pi; gments and dyes. ChEBI
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 90040; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Dolecka, E.; Raczynska, E.D.; Drapala, T., Retention indices and basicity of N1N1-dimethyl-N2-phenylformamidines ortho-substituent effect, J. Chem. Soc. Perkin Trans. 2:, , 1988, 257-260.) NIST Spectra mainlib_290951, replib_221292, replib_228459, nist ri
    • Retention Index (Normal Alkane):

      1136 (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: 90040; 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):

      1142.7 (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: 90040; 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
      1946 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 90040; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 225.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.555
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 119.58
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 132.41
Polar Surface Area: 35 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 115.7±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) =  1.16
    Log Kow (Exper. database match) =  1.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  6.2 deg C
    BP  (exp database):  224 deg C
    VP  (exp database):  8.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9598
       log Kow used: 1.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (exp database)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5871
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4166
   Biowin6 (MITI Non-Linear Model):   0.3933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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):  10.7 Pa (0.08 mm Hg)
  Log Koa (Koawin est  ): 6.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  8.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  6.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9446 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.54
      Log Koc:  1.512 

 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 = 0.209 (BCF = 1.617)
       log Kow used: 1.18 (expkow database)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      368.2  hours   (15.34 days)
    Half-Life from Model Lake :       4110  hours   (171.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.236           2.73         1000       
   Water     47.4            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 602 hr


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