ChemSpider 2D Image | 4-Aminophenol | C6H7NO

4-Aminophenol

  • Molecular FormulaC6H7NO
  • Average mass109.126 Da
  • Monoisotopic mass109.052765 Da
  • ChemSpider ID392

More details:



Featured data source



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

123-30-8 [RN]
1-Amino-4-hydroxybenzene
4-Amino-1-hydroxybenzene
4-Aminophenol [ACD/IUPAC Name] [Wiki]
4-Aminophenol [German] [ACD/IUPAC Name]
4-Amino-phenol
4-Aminophénol [French] [ACD/IUPAC Name]
4-hydroxyaniline
Aminophenol, p-
p-Aminofenol [Czech]
More...

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

35837_RIEDEL [DBID]
60034_RIEDEL [DBID]
A71328_ALDRICH [DBID]
AI3-14872 [DBID]
AIDS019902 [DBID]
AIDS-019902 [DBID]
AJ-333/25022099 [DBID]
bmse000462 [DBID]
C.I. 76550 [DBID]
c0090 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, though may discolour in air. Incompatiblewith acids, chloroformates, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 375 mg kg-1, IPR-RAT LD50 465 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22-68-50/53 Alfa Aesar A13581
      28-36/37-60-61 Alfa Aesar A13581
      6.1 Alfa Aesar A13581
      GHS07 Biosynth Q-200462
      H302 Biosynth Q-200462
      H341-H400-H410-H302-H332 Alfa Aesar A13581
      P280h-P273-P302+P352-P501a Alfa Aesar A13581
      P301+P312; P330 Biosynth Q-200462
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Mutagenic/Air Sensitive/Store under Argon SynQuest 4656-1-14
      Warning Alfa Aesar A13581
      Warning Biosynth Q-200462
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A13581
      Xn,N Abblis Chemicals AB1009438
  • Gas Chromatography
    • Retention Index (Kovats):

      1213 (estimated with error: 89) NIST Spectra mainlib_228504, replib_290646, replib_155803
      1314 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 123308; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1314 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123308; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1265 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 123308; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1265 (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: 123308; 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: 1.2±0.1 g/cm3
Boiling Point: 282.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 124.3±22.6 °C
Index of Refraction: 1.637
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.11
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.98
Polar Surface Area: 46 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 90.1±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) =  0.24
    Log Kow (Exper. database match) =  0.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)
    MP  (exp database):  187.5 deg C
    BP  (exp database):  284 deg C
    VP  (exp database):  4.00E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00162 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):  1.012e+005
       log Kow used: 0.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6000 mg/L (25 deg C)
        Exper. Ref:  DUNN, SA (1954)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41737 mg/L
    Wat Sol (Exper. database match) =  6000.00
       Exper. Ref:  DUNN, SA (1954)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-010  atm-m3/mole
   Group Method:   2.68E-010  atm-m3/mole
   Exper Database: 9.57E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.640E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (exp database)
  Log Kaw used:  -7.408  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5777
   Biowin2 (Non-Linear Model)     :   0.6132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8794  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3269
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2573
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 7.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  6.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.000551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2471 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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: 0.04 (expkow database)

 Volatilization from Water:
    Henry LC:  9.57E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.391E+005  hours   (2.663E+004 days)
    Half-Life from Model Lake : 6.972E+006  hours   (2.905E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0217          3.46         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 565 hr




                    

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