ChemSpider 2D Image | 2-Amino-4-chlorophenol | C6H6ClNO

2-Amino-4-chlorophenol

  • Molecular FormulaC6H6ClNO
  • Average mass143.571 Da
  • Monoisotopic mass143.013794 Da
  • ChemSpider ID6995

More details:






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

2-Amino-4-chlorophenol [ACD/IUPAC Name]
2-Amino-4-chlorophénol [French] [ACD/IUPAC Name]
2-Amino-4-chlorphenol [German] [ACD/IUPAC Name]
95-85-2 [RN]
Phenol, 2-amino-4-chloro- [ACD/Index Name]
[95-85-2]
1-Hydroxy-2-amino-4-chlorobenzene
202-458-9 [EINECS]
2-Amino-4-chloro-phenol
2-Amino-4-Chlorophenol (en)
More...

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

AIDS019916 [DBID]
AIDS-019916 [DBID]
BRN 0774859 [DBID]
C.I. 76525 [DBID]
C44400_ALDRICH [DBID]
CCRIS 4579 [DBID]
NCGC00091565-01 [DBID]
NSC 247814 [DBID]
NSC247814 [DBID]
NSC28449 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-29911]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 700 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-29911]
      20/21/36/37/39 Novochemy [NC-29911]
      22-36/37/38 Alfa Aesar A10135
      26-36/37 Alfa Aesar A10135
      6.1 Alfa Aesar A10135
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10135
      GHS07 Biosynth W-100152
      GHS07; GHS09 Novochemy [NC-29911]
      H302; H315; H319; H335 Biosynth W-100152
      H302-H315-H319-H335 Alfa Aesar A10135
      H304; H332; H403 Novochemy [NC-29911]
      P261; P305+P351+P338 Biosynth W-100152
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10135
      P332+P313; P305+P351+P338 Novochemy [NC-29911]
      R22 Novochemy [NC-29911]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10135
      Warning Biosynth W-100152
      Warning Novochemy [NC-29911]
      Xn Abblis Chemicals AB1002788
  • Gas Chromatography
    • Retention Index (Kovats):

      1393 (estimated with error: 89) NIST Spectra mainlib_291137, replib_221210, replib_228574
    • Retention Index (Normal Alkane):

      1477.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 95852; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 276.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 121.2±23.2 °C
Index of Refraction: 1.651
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 203.80
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.94
ACD/KOC (pH 7.4): 204.69
Polar Surface Area: 46 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 102.1±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) =  1.24
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000257  (Modified Grain method)
    MP  (exp database):  140 deg C
    Subcooled liquid VP: 0.00372 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2302
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3788
   Biowin2 (Non-Linear Model)     :   0.1147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0496
 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):  0.496 Pa (0.00372 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-006 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2715 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000351 (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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.077E+006  hours   (1.282E+005 days)
    Half-Life from Model Lake : 3.357E+007  hours   (1.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00233         4.91         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.32e+003 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000257  (Modified Grain method)
    MP  (exp database):  140 deg C
    Subcooled liquid VP: 0.00372 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2302
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3788
   Biowin2 (Non-Linear Model)     :   0.1147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0496
 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):  0.496 Pa (0.00372 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-006 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2715 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000351 (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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.077E+006  hours   (1.282E+005 days)
    Half-Life from Model Lake : 3.357E+007  hours   (1.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00233         4.91         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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