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Home Page Flashcards 2-Chloro-4-aminotoluene C7H8ClN structure - Flashcards

2-Chloro-4-aminotoluene C7H8ClN structure – Flashcards

Flashcard maker : William Hopper

Molecular Formula C7H8ClN
Average mass 141.598 Da
Density 1.2±0.1 g/cm3
Boiling Point 243.1±20.0 °C at 760 mmHg
Flash Point 100.8±21.8 °C
Molar Refractivity 40.2±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 42.7±3.0 dyne/cm
Molar Volume 119.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      22-24 °C Alfa Aesar
      22-24 °C Manchester Organics D17033
      26 °C Oxford University Chemical Safety Data (No longer updated) More details
      26 °C Jean-Claude Bradley Open Melting Point Dataset 15372, 20825
      23 °C Jean-Claude Bradley Open Melting Point Dataset 3811
      22-24 °C Alfa Aesar A15439
      24-25 °C Oakwood 024181
      24 °C Biosynth W-100160
      24-25 °C LabNetwork LN00181412

    • Experimental Boiling Point:

      236-238 °C Alfa Aesar
      236-268 °C Manchester Organics D17033
      242-244 °C Oxford University Chemical Safety Data (No longer updated) More details
      236-238 °C Alfa Aesar A15439
      237-238 °C Oakwood 024181
      237 °C Biosynth W-100160
      237-238 °C LabNetwork LN00181412

    • Experimental LogP:

      2.274 Vitas-M STK943762

    • Experimental Flash Point:

      22 °C TCI C0538
      130 °C Alfa Aesar
      130 °C Alfa Aesar
      100 °C Biosynth W-100160
      130 °F (54.4444 °C)
      Alfa Aesar A15439
      100 °C Oakwood 024181
      100 °C LabNetwork LN00181412

    • Experimental Gravity:

      1.167 g/mL Biosynth W-100160
      1.18 g/mL Alfa Aesar A15439
      1.167 g/mL Oakwood 024181
      1.167 g/mL Fluorochem
      100 g/mL Biosynth W-100160
      1.167 g/l Fluorochem 024181

    • Experimental Refraction Index:

      1.584 Alfa Aesar A15439
  • Miscellaneous

    • Appearance:

      black liquid Novochemy
      [NC-00631]
      brown solid Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, acid chlorides,acids, acid anhydrides, chloroformates, reducing agents. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 1500 mg kg-1, IPR-RAT LD50 325 mg kg-1, IVN-RAT LD50 48 mg kg-1, ORL-PGN LD50 13 mg kg-1, ORL-QAL LD50 1 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      20/21/22-33-36/38 Alfa Aesar A15439
      20/21/36/37/39 Novochemy
      [NC-00631]
      26-28-36/37 Alfa Aesar A15439
      36/37/38 Novochemy
      [NC-00631]
      6.1 Alfa Aesar A15439
      Danger Biosynth W-100160
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15439
      GHS02; GHS07; GHS09 Novochemy
      [NC-00631]
      GHS06; GHS09 Biosynth W-100160
      H301; H311; H315; H317; H319; H410 Biosynth W-100160
      H304; H403 Novochemy
      [NC-00631]
      H373-H302-H312-H332-H315-H319 Alfa Aesar A15439
      IRRITANT Matrix Scientific 081116
      P260-P261-P280-P305+P351+P338-P304+P340-P501a Alfa Aesar A15439
      P273; P280; P301+P310; P305+P351+P338; P312; P501 Biosynth W-100160
      P332+P313; P305+P351+P338 Novochemy
      [NC-00631]
      R52/53 Novochemy
      [NC-00631]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T,N Abblis Chemicals AB1004029
      Warning Alfa Aesar A15439
      Warning Novochemy
      [NC-00631]
  • Gas Chromatography

    • Retention Index (Kovats):

      1285 (estimated with error: 89) NIST Spectra mainlib_291533, replib_71118, replib_230211

    • Retention Index (Normal Alkane):

      1222.7 (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: 95749; 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

    • Retention Index (Linear):

      1257.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 95749; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 243.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 100.8±21.8 °C
Index of Refraction: 1.585
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.41
ACD/KOC (pH 5.5): 359.54
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.19
ACD/KOC (pH 7.4): 370.07
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 119.9±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) = 2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 41.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0373 (Modified Grain method)
 MP (exp database): 26 deg C
 BP (exp database): 243 deg C
 Subcooled liquid VP: 0.0381 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): 953.9
 log Kow used: 2.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1732.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-006 atm-m3/mole
 Group Method: 1.99E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.27 (KowWin est)
 Log Kaw used: -4.195 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.465
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3186
 Biowin2 (Non-Linear Model) : 0.0873
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4699 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3012 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2055
 Biowin6 (MITI Non-Linear Model): 0.0879
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5021
 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): 5.08 Pa (0.0381 mm Hg)
 Log Koa (Koawin est ): 6.465
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.91E-007 
 Octanol/air (Koa) model: 7.16E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.13E-005 
 Mackay model : 4.72E-005 
 Octanol/air (Koa) model: 5.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 92.9642 E-12 cm3/molecule-sec
 Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.381 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.43E-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 = 1.046 (BCF = 11.12)
 log Kow used: 2.27 (estimated)

 Volatilization from Water:
 Henry LC: 1.99E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 351.3 hours (14.64 days)
 Half-Life from Model Lake : 3932 hours (163.8 days)

 Removal In Wastewater Treatment:
 Total removal: 2.70 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.49 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.156 2.76 1000 
 Water 26.4 900 1000 
 Soil 73.3 1.8e+003 1000 
 Sediment 0.147 8.1e+003 0 
 Persistence Time: 864 hr

Click to predict properties on the Chemicalize site

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