ChemSpider 2D Image | 3-Chloroaniline | C6H6ClN

3-Chloroaniline

  • Molecular FormulaC6H6ClN
  • Average mass127.572 Da
  • Monoisotopic mass127.018875 Da
  • ChemSpider ID13869451

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

3-Chloroaniline [ACD/IUPAC Name]
108-42-9 [RN]
1-Amino-3-chlorobenzene
1-Chloro-3-aminobenzene
203-581-0 [EINECS]
3-Chloranilin [German] [ACD/IUPAC Name]
3-Chloroaniline [French] [ACD/IUPAC Name]
aniline, 3-chloro-
Aniline, m-chloro-
Benzenamine, 3-chloro- [ACD/Index Name]
More...

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

6GKR52SKIY [DBID]
MFCD00007765 [DBID]
35824_RIEDEL [DBID]
AI3-12126 [DBID]
AIDS018999 [DBID]
AIDS-018999 [DBID]
C22407_ALDRICH [DBID]
CCRIS 3402 [DBID]
CCRIS 4693 [DBID]
HSDB 2046 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30127]
    • Safety:

      20/21/22 Novochemy [NC-30127]
      20/21/36/37/39 Novochemy [NC-30127]
      23/24/25-33-50/53 Alfa Aesar A12019
      28-36/37-45-60-61 Alfa Aesar A12019
      6.1 Alfa Aesar A12019
      Danger Alfa Aesar A12019
      Danger Biosynth W-108719
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12019
      GHS06; GHS08; GHS09 Biosynth W-108719
      GHS07; GHS09 Novochemy [NC-30127]
      H301; H311; H331; H373; H410 Biosynth W-108719
      H301-H311-H331-H373-H400-H410 Alfa Aesar A12019
      H332; H403 Novochemy [NC-30127]
      P261; P273; P280; P301+P310; P311; P501 Biosynth W-108719
      P280h-P273-P309-P310-P302+P352-P501a Alfa Aesar A12019
      P332+P313; P305+P351+P338 Novochemy [NC-30127]
      R52/53 Novochemy [NC-30127]
      Toxic/Harmful/Air Sensitive/Store under Argon SynQuest 3630-5-X3, 60132
      Warning Novochemy [NC-30127]
  • Gas Chromatography
    • Retention Index (Kovats):

      1172 (estimated with error: 89) NIST Spectra mainlib_291534, replib_228525, replib_301807, replib_372299
      1204 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 108429; 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: 108429; 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):

      1156 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 108429; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Vezzani, S.; Moretti, P.; Castello, G., Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times, J. Chromatogr. A, 677, 1994, 331-343.) NIST Spectra nist ri
      1155 (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: 108429; 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
      1197.9 (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: 108429; 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
      1198 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 108429; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1160.6 (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: 108429; 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
      1201 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 108429; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) 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: 227.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 123.9±0.0 °C
Index of Refraction: 1.598
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.30
ACD/KOC (pH 5.5): 277.98
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.50
ACD/KOC (pH 7.4): 280.96
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 103.7±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) =  1.72
    Log Kow (Exper. database match) =  1.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0762  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -10.4 deg C
    BP  (exp database):  230.5 deg C
    VP  (exp database):  6.60E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2331
       log Kow used: 1.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5400 mg/L (20 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5232.4 mg/L
    Wat Sol (Exper. database match) =  5400.00
       Exper. Ref:  CHIOU,CT ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-006  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
   Exper Database: 1.31E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (exp database)
  Log Kaw used:  -4.271  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2706
   Biowin2 (Non-Linear Model)     :   0.0615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2140
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  8.8 Pa (0.066 mm Hg)
  Log Koa (Koawin est  ): 6.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-007 
       Octanol/air (Koa) model:  3.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-005 
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  2.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7251 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-005 (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 = 0.748 (BCF = 5.592)
       log Kow used: 1.88 (expkow database)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      505.9  hours   (21.08 days)
    Half-Life from Model Lake :       5614  hours   (233.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.221           3.39         1000       
   Water     33.7            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 755 hr




                    

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