ChemSpider 2D Image | 2,5-Dichloroaniline | C6H5Cl2N

2,5-Dichloroaniline

  • Molecular FormulaC6H5Cl2N
  • Average mass162.017 Da
  • Monoisotopic mass160.979904 Da
  • ChemSpider ID13869655

More details:






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

2,5-Dichloranilin [German] [ACD/IUPAC Name]
2,5-Dichloroaniline [ACD/IUPAC Name] [Wiki]
2,5-Dichloroaniline [French] [ACD/IUPAC Name]
202-455-2 [EINECS]
7U61VY7POL
95-82-9 [RN]
Benzenamine, 2,5-dichloro- [ACD/Index Name]
DICHLOROANILINE, 2,5-
"2,5-DICHLOROANILINE"|"2,5-DICHLOROANILINE"
(2,5-dichlorophenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

102024_ALDRICH [DBID]
35190_FLUKA [DBID]
36702_RIEDEL [DBID]
AI3-01563 [DBID]
BRN 1447438 [DBID]
C.I. 37010 [DBID]
C14712 [DBID]
CCRIS 2881 [DBID]
CCRIS 4693 [DBID]
CHEBI:34245 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light brown solid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-17155]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1600 mg kg-1, IPR-RAT LD50 400 mg kg-1, ORL-MUS LD50 1600 mg kg-1, IVN-MUS LD50 56 mg kg-1, ORL-RBT LD50 3750 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-17155]
      20/21/36/37/39 Novochemy [NC-17155]
      23/24/25-33-50/53 Alfa Aesar A11151
      28-36/37-45-60-61 Alfa Aesar A11151
      6.1 Alfa Aesar A11151
      Danger Alfa Aesar A11151
      Danger Biosynth W-100155
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11151
      GHS06; GHS08; GHS09 Biosynth W-100155
      GHS07; GHS09 Novochemy [NC-17155]
      H301; H311; H331; H373; H410 Biosynth W-100155
      H301-H311-H331-H373-H400-H410 Alfa Aesar A11151
      H304; H332; H403 Novochemy [NC-17155]
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A11151
      P261; P273; P280; P301+P310; P311; P501 Biosynth W-100155
      P273; P301; P310 Novochemy [NC-17155]
      R22 Novochemy [NC-17155]
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T,N Abblis Chemicals AB1003061
      Toxic/Light Sensitive/Keep Cold SynQuest 3630-5-Y5, 62427
      Warning Novochemy [NC-17155]
    • Chemical Class:

      A dichloroaniline carrying chloro groups at positions 2 and 5. ChEBI CHEBI:34245
  • Gas Chromatography
    • Retention Index (Kovats):

      1352 (estimated with error: 89) NIST Spectra mainlib_228968, replib_221963, replib_27798, replib_290580
    • Retention Index (Lee):

      229 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 95829; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1284 (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: 95829; 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
      1330.5 (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: 95829; 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: 251.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 100.4±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: 2.71
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.76
ACD/KOC (pH 5.5): 770.71
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.77
ACD/KOC (pH 7.4): 770.81
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) =  2.75
       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):  0.0149  (Modified Grain method)
    MP  (exp database):  50 deg C
    BP  (exp database):  251 deg C
    Subcooled liquid VP: 0.0253 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):  300.3
       log Kow used: 2.75 (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]:  1.058E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.117
      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):  3.37 Pa (0.0253 mm Hg)
  Log Koa (Koawin est  ): 7.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-007 
       Octanol/air (Koa) model:  3.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-005 
       Mackay model           :  7.11E-005 
       Octanol/air (Koa) model:  0.000257 

 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): 5.16E-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 = 1.418 (BCF = 26.15)
       log Kow used: 2.75 (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:               4.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  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       0.482           11.6         1000       
   Water     20.8            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 994 hr




                    

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