2,5-Dichloroaniline C6H5Cl2N structure

Flashcard maker : Anna Collins

C6H5Cl2N structure
Molecular FormulaC6H5Cl2N
Average mass162.017 Da
Density1.4±0.1 g/cm3
Boiling Point251.0±0.0 °C at 760 mmHg
Flash Point100.4±21.8 °C
Molar Refractivity40.3±0.3 cm3
Polarizability16.0±0.5 10-24cm3
Surface Tension48.3±3.0 dyne/cm
Molar Volume115.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      47-50 °C SynQuest
      52 °C TCI D0322
      48-52 °C Alfa Aesar
      48 °C Oxford University Chemical Safety Data (No longer updated) More details
      46-49 °C Merck Millipore 3385, 820429
      48 °C Jean-Claude Bradley Open Melting Point Dataset 15181
      50 °C Jean-Claude Bradley Open Melting Point Dataset 1596, 14068, 26615
      48-52 °C Alfa Aesar A11151
      47-50 °C SynQuest 62427, 3630-5-Y5
      47-50 °C Oakwood 037357
      48 °C Biosynth W-100155
      47-50 °C LabNetwork LN00224997
    • Experimental Boiling Point:

      250-251 °C Alfa Aesar
      251 °C Oxford University Chemical Safety Data (No longer updated) More details
      250-251 °C Alfa Aesar A11151
      244-251 °C SynQuest 62427, 3630-5-Y5
      251 °C Oakwood 037357
      251 °C Biosynth W-100155
      251 °C LabNetwork LN00224997
    • Experimental LogP:

      2.715 Vitas-M STK301589
    • Experimental Flash Point:

      139 °C Alfa Aesar
      139 °C Oxford University Chemical Safety Data (No longer updated) More details
      139 °C Alfa Aesar
      110 °C Biosynth W-100155
      139 °F (59.4444 °C)
      Alfa Aesar A11151
      139 °C SynQuest 62427, 3630-5-Y5
      139 °C Oakwood 037357
      139 °C LabNetwork LN00224997
    • Experimental Gravity:

      1.54 g/mL Alfa Aesar A11151
      1.54 g/mL SynQuest 3630-5-Y5
      110 g/mL Biosynth W-100155
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      52 °C TCI
      52 °C TCI D0322
  • 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      light brown solid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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]
  • 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




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member