ChemSpider 2D Image | 2-Chloro-4-aminotoluene | C7H8ClN

2-Chloro-4-aminotoluene

  • Molecular FormulaC7H8ClN
  • Average mass141.598 Da
  • Monoisotopic mass141.034531 Da
  • ChemSpider ID6985

More details:






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

2-Chloro-4-aminotoluene
1-Amino-3-chloro-4-methylbenzene
202-446-3 [EINECS]
3-Chlor-4-methylanilin [German] [ACD/IUPAC Name]
3-Chloro-4-methylaniline [ACD/IUPAC Name]
3-Chloro-4-méthylaniline [French] [ACD/IUPAC Name]
3-chloro-4-methylphenylamine
3-CHLORO-P-TOLUIDINE
4-Amino-2-chlorotoluene
4-Methyl-3-chloroaniline
More...

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

32Y306W7BQ [DBID]
MFCD00007773 [DBID]
236322_ALDRICH [DBID]
36761_RIEDEL [DBID]
AI3-02581 [DBID]
AIDS019002 [DBID]
AIDS-019002 [DBID]
BRN 0636511 [DBID]
BRN 0636837 [DBID]
C02791 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      black liquid Novochemy [NC-00631]
      brown solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, acid chlorides,acids, acid anhydrides, chloroformates, reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1500 mg kg-1, IPR-RAT LD50 325 mg kg-1, IVN-RAT LD50 48 mg kg-1, ORL-PGN LD50 13 mg kg-1, ORL-QAL LD50 1 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22-33-36/38 Alfa Aesar A15439
      20/21/36/37/39 Novochemy [NC-00631]
      26-28-36/37 Alfa Aesar A15439
      36/37/38 Novochemy [NC-00631]
      6.1 Alfa Aesar A15439
      Danger Biosynth W-100160
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15439
      GHS02; GHS07; GHS09 Novochemy [NC-00631]
      GHS06; GHS09 Biosynth W-100160
      H301; H311; H315; H317; H319; H410 Biosynth W-100160
      H304; H403 Novochemy [NC-00631]
      H373-H302-H312-H332-H315-H319 Alfa Aesar A15439
      IRRITANT Matrix Scientific 081116
      P260-P261-P280-P305+P351+P338-P304+P340-P501a Alfa Aesar A15439
      P273; P280; P301+P310; P305+P351+P338; P312; P501 Biosynth W-100160
      P332+P313; P305+P351+P338 Novochemy [NC-00631]
      R52/53 Novochemy [NC-00631]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T,N Abblis Chemicals AB1004029
      Warning Alfa Aesar A15439
      Warning Novochemy [NC-00631]
    • Chemical Class:

      A monochloroaniline that is <ital>p</ital>-toluidine in which one of the hydrogens that is <ital>meta</ital> to the amino group is replaced by a chlorine. ChEBI CHEBI:37824
      A monochloroaniline that is p-toluidine in which one of the hydrogens that is meta to the amino group is replaced by a chlorine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37824
  • Gas Chromatography
    • Retention Index (Kovats):

      1285 (estimated with error: 89) NIST Spectra mainlib_291533, replib_71118, replib_230211
    • Retention Index (Normal Alkane):

      1222.7 (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: 95749; 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
    • Retention Index (Linear):

      1257.3 (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: 95749; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 243.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 100.8±21.8 °C
Index of Refraction: 1.585
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.41
ACD/KOC (pH 5.5): 359.54
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.19
ACD/KOC (pH 7.4): 370.07
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 119.9±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0373  (Modified Grain method)
    MP  (exp database):  26 deg C
    BP  (exp database):  243 deg C
    Subcooled liquid VP: 0.0381 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):  953.9
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1732.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   1.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3186
   Biowin2 (Non-Linear Model)     :   0.0873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2055
   Biowin6 (MITI Non-Linear Model):   0.0879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5021
 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):  5.08 Pa (0.0381 mm Hg)
  Log Koa (Koawin est  ): 6.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-007 
       Octanol/air (Koa) model:  7.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-005 
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  5.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9642 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-005 (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 = 1.046 (BCF = 11.12)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      351.3  hours   (14.64 days)
    Half-Life from Model Lake :       3932  hours   (163.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           2.76         1000       
   Water     26.4            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 864 hr




                    

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