ChemSpider 2D Image | 4-Methoxyaniline | C7H9NO

4-Methoxyaniline

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

More details:



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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
203-254-2 [EINECS]
29191-52-4 [RN]
4-Aminoanisole
4-Anisidine
4-Methoxyanilin [German] [ACD/IUPAC Name]
4-Méthoxyaniline [French] [ACD/IUPAC Name]
4-Methoxybenzenamine
More...

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

575917SNR4 [DBID]
MFCD00007864 [DBID]
10480_FLUKA [DBID]
A88204_ALDRICH [DBID]
A88255_ALDRICH [DBID]
AC-907/25014180 [DBID]
AI3-02392 [DBID]
AI3-52519 [DBID]
AIDS019933 [DBID]
AIDS-019933 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      black liquid Novochemy [NC-29341]
      brown crystals OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details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mg kg-1, SKN-RAT LD50 3200 mg kg-1, ORL-MUS LD50 1000 mg kg-1, ORL-RBT LD50 2900 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Food Toxin; Plant Toxin; Metabolite; Natural Compound Toxin, Toxin-Target Database T3D4986
    • Safety:

      20/21/36/37/39 Novochemy [NC-29341]
      26/27/28-33-50 Alfa Aesar A10946
      28-36/37-45-61 Alfa Aesar A10946
      36/37/38 Novochemy [NC-29341]
      6.1 Alfa Aesar A10946
      Danger Alfa Aesar A10946
      Danger Biosynth Q-200439
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10946
      GHS02; GHS07; GHS09 Novochemy [NC-29341]
      GHS06; GHS08; GHS09 Biosynth Q-200439
      H300; H310; H330; H350; H373; H400 Biosynth Q-200439
      H300-H310-H330-H373-H400 Alfa Aesar A10946
      H332; H403 Novochemy [NC-29341]
      P201; P273; P280; P302+P352; P304+P340 Biosynth Q-200439
      P260-P301+P310-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10946
      P332+P313; P305+P351+P338 Novochemy [NC-29341]
      R23/24/25,R42/43,R45,R50 SynQuest 4H56-1-X1, 57157
      R52/53 Novochemy [NC-29341]
      S13,S23,S24/25,S26,S36/37/39,S45,S61 SynQuest 4H56-1-X1, 57157
      Safety glasses, adequate ventilation. OU 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
      Warning Novochemy [NC-29341]
    • 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
    • Chemical Class:

      A substituted aniline that is aniline in which the hydrogen <ital>para</ital> to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products s uch as aldehydes and ketones in fats and oils. ChEBI CHEBI:82388
      A substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products s; uch as alde hydes and ketones in fats and oils. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82388
  • 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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