ChemSpider 2D Image | 2,6-Dichloroaniline | C6H5Cl2N

2,6-Dichloroaniline

  • Molecular FormulaC6H5Cl2N
  • Average mass162.017 Da
  • Monoisotopic mass160.979904 Da
  • ChemSpider ID11353

More details:






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

2,6-Dichloranilin [German] [ACD/IUPAC Name]
2,6-Dichloroaniline [ACD/IUPAC Name]
2,6-Dichloroaniline [French] [ACD/IUPAC Name]
2,6-Dichlorobenzenamine
210-160-5 [EINECS]
608-31-1 [RN]
Benzenamine, 2,6-dichloro- [ACD/Index Name]
ZR BG FG [WLN]
"2,6-DICHLOROANILINE"|"2,6-DICHLOROANILINE"
More...

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

35200_FLUKA [DBID]
36703_RIEDEL [DBID]
CCRIS 4693 [DBID]
D55504_ALDRICH [DBID]
MFCD00007661 [DBID]
MFCD00007675 [DBID]
ZINC02567970 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown crystal Novochemy [NC-30448]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30448]
      23/24/25-33-50/53 Alfa Aesar A12320
      28-36/37-45-60-61 Alfa Aesar A12320
      36/37/38 Novochemy [NC-30448]
      6.1 Alfa Aesar A12320
      Danger Alfa Aesar A12320
      Danger Biosynth Q-200207
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12320
      GHS02; GHS07; GHS09 Novochemy [NC-30448]
      GHS06 Biosynth Q-200207
      H301-H311-H331-H373-H400-H410 Alfa Aesar A12320
      H304; H403 Novochemy [NC-30448]
      H311; H317; H330 Biosynth Q-200207
      IRRITANT, TOXIC Matrix Scientific 005145
      P260; P280; P284; P310 Biosynth Q-200207
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A12320
      P273; P301; P310 Novochemy [NC-30448]
      R22 Novochemy [NC-30448]
      T,N Abblis Chemicals AB1007967
      Toxic/Harmful/Irritant SynQuest 3630-5-Y0, 62301
      Warning Novochemy [NC-30448]
  • Gas Chromatography
    • Retention Index (Kovats):

      1352 (estimated with error: 89) NIST Spectra mainlib_228523, replib_69530
    • Retention Index (Normal Alkane):

      1203 (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: 608311; 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
      1233 (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: 608311; 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: 219.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 86.8±21.8 °C
Index of Refraction: 1.614
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.63
ACD/KOC (pH 5.5): 841.33
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.63
ACD/KOC (pH 7.4): 841.34
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 115.6±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) =  2.37
    Log Kow (Exper. database match) =  2.76
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Modified Grain method)
    MP  (exp database):  39 deg C
    Subcooled liquid VP: 0.0331 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):  294.5
       log Kow used: 2.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1350.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-006  atm-m3/mole
   Group Method:   1.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (exp database)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0718
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1094
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5326
 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):  4.41 Pa (0.0331 mm Hg)
  Log Koa (Koawin est  ): 7.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-007 
       Octanol/air (Koa) model:  3.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.44E-005 
       Octanol/air (Koa) model:  0.000263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1766 E-12 cm3/molecule-sec
      Half-Life =     1.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 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 = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        473  hours   (19.71 days)
    Half-Life from Model Lake :       5266  hours   (219.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.18  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.914           28           1000       
   Water     20.5            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.279           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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