ChemSpider 2D Image | 4-Methoxyaniline | C7H9NO

4-Methoxyaniline

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID13869414

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

4-Methoxyaniline [ACD/IUPAC Name] [Wiki]
104-94-9 [RN]
1-Amino-4-methoxybenzene
4-Aminoanisole
4-Anisidine
4-Methoxyanilin [German] [ACD/IUPAC Name]
4-Méthoxyaniline [French] [ACD/IUPAC Name]
4-Methoxybenzenamine
4-Methoxy-benzenamine
4-Methoxy-phenylamine
More...

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

A88255_ALDRICH [DBID]
MFCD00007864 [DBID]
NSC 7921 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      black liquid Novochemy [NC-29341]
      brown crystals Oxford University Chemical Safety Data (No longer updated) More details
      Yellow to brown, crystalline solid with an amine-like odor. NIOSH BZ5450000
    • Stability:

      Stable. Flammable. Incompatible with acids, acid chlorides, acid anhydrides,chloroformates, strong oxidizing agents, alkaline materials, aldehydes, ketones,nitrates. May be light and moisture sensit ive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      extremely toxic, but that seems not to be in accord with the LD50s, ORL-RAT LD50 1400 mg kg-1, SKN-RAT LD50 3200 mg kg-1, ORL-MUS LD50 1000 mg kg-1, ORL-RBT LD50 2900 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26/27/28-33-50 Alfa Aesar A10946
      28-36/37-45-61 Alfa Aesar A10946
      6.1 Alfa Aesar A10946
      Danger Alfa Aesar A10946
      Danger Biosynth Q-200439
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10946
      GHS06; GHS08; GHS09 Biosynth Q-200439
      H300; H310; H330; H350; H373; H400 Biosynth Q-200439
      H300-H310-H330-H373-H400 Alfa Aesar A10946
      P201; P273; P280; P302+P352; P304+P340 Biosynth Q-200439
      P260-P301+P310-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10946
      R23/24/25,R42/43,R45,R50 SynQuest 4H56-1-X1, 57157
      S13,S23,S24/25,S26,S36/37/39,S45,S61 SynQuest 4H56-1-X1, 57157
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T+,N Abblis Chemicals AB1001952
      Very Toxic/Carcinogenic/Marine pollutant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 4H56-1-X1, 57157
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BZ5450000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BZ5450000
    • Symptoms:

      Headache, dizziness; cyanosis; red blood cell Heinz bodies NIOSH BZ5450000
    • Target Organs:

      Blood, kidneys, liver, cardiovascular system, central nervous system NIOSH BZ5450000
    • Incompatibility:

      Strong oxidizers NIOSH BZ5450000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Quick drench NIOSH BZ5450000
    • Exposure Limits:

      NIOSH REL : TWA 0.5 mg/m 3 [skin] OSHA PEL : TWA 0.5 mg/m 3 [skin] NIOSH BZ5450000
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (estimated with error: 89) NIST Spectra mainlib_228443, replib_286386, replib_118631, replib_288635, replib_290977, replib_291122
      1199 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 104949; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 104949; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1174 (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: 104949; 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
      1655 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 104949; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
    • Retention Index (Linear):

      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 104949; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 246.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 104.5±13.1 °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: 0.74
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 51.63
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 77.29
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) =  0.95
       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):  0.0191  (Modified Grain method)
    MP  (exp database):  57.2 deg C
    BP  (exp database):  243 deg C
    VP  (exp database):  3.00E-02 mm Hg at 20 deg C
    Subcooled liquid VP: 0.0625 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.509e+004
       log Kow used: 0.95 (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
   Exper Database: 6.60E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (exp database)
  Log Kaw used:  -5.569  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.519
      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):  8.33 Pa (0.0625 mm Hg)
  Log Koa (Koawin est  ): 6.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-007 
       Octanol/air (Koa) model:  8.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  6.49E-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): 2.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.88
      Log Koc:  1.503 

 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: 0.95 (expkow database)

 Volatilization from Water:
    Henry LC:  6.6E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       9846  hours   (410.2 days)
    Half-Life from Model Lake : 1.075E+005  hours   (4479 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.18            2.73         1000       
   Water     48              900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 656 hr




                    

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