3,4-Dichloroaniline C6H5Cl2N structure – Flashcards

Flashcard maker : Jacoby Flores

C6H5Cl2N structure
Molecular Formula C6H5Cl2N
Average mass 162.017 Da
Density 1.4±0.1 g/cm3
Boiling Point 271.8±20.0 °C at 760 mmHg
Flash Point 118.2±21.8 °C
Molar Refractivity 40.3±0.3 cm3
Polarizability 16.0±0.5 10-24cm3
Surface Tension 48.3±3.0 dyne/cm
Molar Volume 115.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      70-73 °C SynQuest
      72 °C TCI D0324
      70-73 °C Alfa Aesar
      72 °C Oxford University Chemical Safety Data (No longer updated) More details
      70-73 °C Merck Millipore 3387, 820431
      72 °C Jean-Claude Bradley Open Melting Point Dataset 14076, 15348, 26566, 3279
      70-73 °C Alfa Aesar A15199
      70-73 °C SynQuest 64064, 3630-5-01
      72-75 °C Oakwood 022132
      70 °C Biosynth W-100159
      72-75 °C LabNetwork LN00173903
    • Experimental Boiling Point:

      272 °C Alfa Aesar
      272 °C Oxford University Chemical Safety Data (No longer updated) More details
      272 °C Alfa Aesar A15199
      145 °C / 15 mmHg (297.7115 °C / 760 mmHg)
      SynQuest 64064, 3630-5-01
      272 °C Oakwood 022132
      272 °C Biosynth W-100159
      272 °C LabNetwork LN00173903
    • Experimental LogP:

      2.508 Vitas-M STK387110
    • Experimental Flash Point:

      135 °C Alfa Aesar
      166 °C Oxford University Chemical Safety Data (No longer updated) More details
      135 °C Alfa Aesar
      135 °C Biosynth W-100159
      135 °F (57.2222 °C)
      Alfa Aesar A15199
      135 °C SynQuest 64064, 3630-5-01
      135 °C Oakwood 022132
      135 °C LabNetwork LN00173903
    • Experimental Gravity:

      135 g/mL Biosynth W-100159
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      72 °C TCI
      72 °C TCI D0324
  • Miscellaneous
    • Appearance:

      brown solid Oxford University Chemical Safety Data (No longer updated) More details
      Gray Powder Novochemy
      [NC-30563]
      gray solid Novochemy
      [NC-30563]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-BWD LD50 237 mg kg-1, IPR-RAT LD50 280 mg kg-1, ORL-MUS LD50 740 mg kg-1, IPR-MUS LD50 310 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30563]
      23/24/25-41-43-50/53 Alfa Aesar A15199
      26-36/37/39-45-60-61 Alfa Aesar A15199
      36/37/38 Novochemy
      [NC-30563]
      6.1 Alfa Aesar A15199
      Danger Alfa Aesar A15199
      Danger Biosynth W-100159
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A15199
      GHS05; GHS06; GHS09 Biosynth W-100159
      GHS07; GHS09 Novochemy
      [NC-30563]
      H301; H311; H317; H318; H331; H410 Biosynth W-100159
      H311-H330-H318-H400-H410-H302-H317 Alfa Aesar A15199
      H332; H403 Novochemy
      [NC-30563]
      IRRITANT Matrix Scientific 075145
      P260-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A15199
      P261; P273; P280; P301+P310; P305+P351+P338; P311 Biosynth W-100159
      P273; P301; P310 Novochemy
      [NC-30563]
      R23/24/25,R34,R41,R43,R50/53 SynQuest 3630-5-01, 64064
      R52/53 Novochemy
      [NC-30563]
      S13,S22,S24/25,S26,S36/37/39,S45,S60,S61 SynQuest 3630-5-01, 64064
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Corrosive/Light Sensitive/Keep Cold SynQuest 3630-5-01
      Toxic/Corrosive/Toxic to aquatic life/Skin sensitizer/Cancerogen SynQuest 3630-5-01, 64064
      Warning Novochemy
      [NC-30563]
  • 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

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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