ChemSpider 2D Image | 3,4-Dichloroaniline | C6H5Cl2N

3,4-Dichloroaniline

  • Molecular FormulaC6H5Cl2N
  • Average mass162.017 Da
  • Monoisotopic mass160.979904 Da
  • ChemSpider ID13860720

More details:

Featured data source
The Merck Index Online

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

202-448-4 [EINECS]
3,4-Dichloranilin [German] [ACD/IUPAC Name]
3,4-Dichloroaniline [ACD/IUPAC Name]
3,4-Dichloroaniline [French] [ACD/IUPAC Name]
3,4-Dichlorobenzenamine
4-Amino-1,2-dichlorobenzene
95-76-1 [RN]
Benzenamine, 3,4-dichloro- [ACD/Index Name]
ZR CG DG [WLN]
(3,4-Dichlorophenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

20KR9WJ4NS [DBID]
35210_FLUKA [DBID]
35827_RIEDEL [DBID]
437778_ALDRICH [DBID]
AIDS019002 [DBID]
AIDS-019002 [DBID]
BRN 0636837 [DBID]
C02791 [DBID]
CCRIS 2395 [DBID]
CCRIS 4693 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1352 (estimated with error: 89) NIST Spectra mainlib_292054, replib_132685, replib_5833, replib_228969
      1387 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 95761; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1436 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 95761; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1372 (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: 95761; 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
      1396.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 95761; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1436.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 95761; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1434.7 (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: 95761; 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
      1421.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 95761; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 271.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 118.2±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: 2.51
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.18
ACD/KOC (pH 5.5): 613.86
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.32
ACD/KOC (pH 7.4): 615.39
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) =  2.69
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.00307  (Modified Grain method)
    MP  (exp database):  72 deg C
    BP  (exp database):  272 deg C
    VP  (exp database):  6.32E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0184 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):  337.9
       log Kow used: 2.69 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  92 mg/L (20 deg C)
        Exper. Ref:  CROSSLAND,NO (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1350.9 mg/L
    Wat Sol (Exper. database match) =  92.00
       Exper. Ref:  CROSSLAND,NO (1986)

 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
   Exper Database: 1.46E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (exp database)
  Log Kaw used:  -3.224  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.914
      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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 5.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  2.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  1.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1096 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-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 = 1.371 (BCF = 23.51)
       log Kow used: 2.69 (expkow database)

 Volatilization from Water:
    Henry LC:  1.46E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      52.34  hours   (2.181 days)
    Half-Life from Model Lake :      677.7  hours   (28.24 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.64  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.571           11.6         1000       
   Water     20.8            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 937 hr

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