2,4-Dichlorophenoxyacetic acid C8H6Cl2O3 structure – Flashcards

Flashcard maker : Kaiya Hebert

C8H6Cl2O3 structure
Molecular Formula C8H6Cl2O3
Average mass 221.037 Da
Density 1.5±0.1 g/cm3
Boiling Point 345.6±27.0 °C at 760 mmHg
Flash Point 162.8±23.7 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 51.3±3.0 dyne/cm
Molar Volume 148.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      139 °C TCI D0396
      136-140 °C Alfa Aesar
      136-140 °C Oxford University Chemical Safety Data (No longer updated) More details
      134-140 °C Merck Millipore 3401, 820451
      138 °C Jean-Claude Bradley Open Melting Point Dataset 1474, 14772
      140.5 °C Jean-Claude Bradley Open Melting Point Dataset 22250
      136-140 °C Alfa Aesar A12467
      136-140 °C SynQuest 2621-5-34
      138 °C Biosynth W-100185
      138-142 °C LabNetwork LN00132113
    • Experimental Boiling Point:

      160 deg C / 0.4 mm (457.4341 °C / 760 mmHg)
      Alfa Aesar
      160 °C / 0.4 mm (457.4341 °C / 760 mmHg)
      Alfa Aesar A12467
      160 °C / 0.4 mmHg (457.4341 °C / 760 mmHg)
      SynQuest 2621-5-34
      345 °C Biosynth W-100185
    • Experimental LogP:

      2.585 Vitas-M STK386452
    • Experimental Flash Point:

      163 °C Biosynth W-100185
    • Experimental Gravity:

      1.42 g/mL Alfa Aesar A12467
      1.42 g/mL SynQuest 2621-5-34
      163 g/mL Biosynth W-100185
    • Experimental Solubility:

      0.05% NIOSH AG6825000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      139 °C TCI
      139 °C TCI D0396
  • Miscellaneous
    • Appearance:

      light yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-29794]
      White to yellow, crystalline, odorless powder. [herbicide] NIOSH AG6825000
    • Stability:

      Stable, but moisture-sensitive and may be light-sensitive. Incompatible with strong oxidizing agents, corrodes many metals. Decomposes in water. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 370 mg kg-1, SKN-RAT LD50 1500 mg kg-1, SKN-RBT LD50 1400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-29794]
      20/21/36/37/39 Novochemy
      [NC-29794]
      22-37-41-43-52/53 Alfa Aesar A12467
      24/25-26-36/37/39-46-61 Alfa Aesar A12467
      Danger Alfa Aesar A12467
      Danger Biosynth W-100185
      DANGER: POISON, cancer risk, irritates skin, eyes, lungs Alfa Aesar A12467
      GHS05; GHS07 Biosynth W-100185
      GHS07; GHS09 Novochemy
      [NC-29794]
      H302; H317; H318; H335; H412 Biosynth W-100185
      H304; H332 Novochemy
      [NC-29794]
      H318-H302-H312-H317-H335-H412 Alfa Aesar A12467
      Harmful/Irritant/Corrosive SynQuest 2621-5-34
      IRRITANT Matrix Scientific 028203
      P261; P273; P280; P305+P351+P338 Biosynth W-100185
      P280-P262-P273-P301+P310-P305+P351+P338 Alfa Aesar A12467
      P309+P311; P211; P242 Novochemy
      [NC-29794]
      R22 Novochemy
      [NC-29794]
      Safety glasses, rubber gloves. Ensure adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-29794]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12467
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AG6825000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AG6825000
    • Symptoms:

      Lassitude (weakness, exhaustion), stupor, hyporeflexia, muscle twitching; convulsions; dermatitis; in animals: liver, kidney injury NIOSH AG6825000
    • Target Organs:

      Skin, central nervous system, liver, kidneys NIOSH AG6825000
    • Incompatibility:

      Strong oxidizers NIOSH AG6825000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH AG6825000
    • Exposure Limits:

      NIOSH REL : TWA 10 mg/m 3 OSHA PEL : TWA 10 mg/m 3 NIOSH AG6825000
    • Drug Status:

      agricultural use Microsource
      [00330040]
  • Gas Chromatography
    • Retention Index (Kovats):

      1685 (estimated with error: 89) NIST Spectra mainlib_157307, replib_125420, replib_226249, replib_231628
    • Retention Index (Normal Alkane):

      1702 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 94757; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1670.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 94757; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 345.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 162.8±23.7 °C
Index of Refraction: 1.573
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.66
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 148.5±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) = 2.62
 Log Kow (Exper. database match) = 2.81
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 109.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.79E-005 (Modified Grain method)
 MP (exp database): 140.5 deg C
 BP (exp database): 160 @ 0.4 mm Hg deg C
 VP (exp database): 8.25E-05 mm Hg at 20 deg C
 Subcooled liquid VP: 0.00114 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 336.2
 log Kow used: 2.81 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 677 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 679.77 mg/L
 Wat Sol (Exper. database match) = 677.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.21E-009 atm-m3/mole
 Group Method: 5.48E-008 atm-m3/mole
 Exper Database: 3.54E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.414E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.81 (exp database)
 Log Kaw used: -5.839 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.649
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4821
 Biowin2 (Non-Linear Model) : 0.2193
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6040 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6608 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5174
 Biowin6 (MITI Non-Linear Model): 0.2599
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1360
 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): 0.152 Pa (0.00114 mm Hg)
 Log Koa (Koawin est ): 8.649
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.97E-005 
 Octanol/air (Koa) model: 0.000109 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000712 
 Mackay model : 0.00158 
 Octanol/air (Koa) model: 0.00868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.6262 E-12 cm3/molecule-sec
 Half-Life = 1.614 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.370 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 29.41
 Log Koc: 1.469 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.81 (expkow database)

 Volatilization from Water:
 Henry LC: 3.54E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.459E+004 hours (1025 days)
 Half-Life from Model Lake : 2.684E+005 hours (1.118E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.37 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.25 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.221 38.7 1000 
 Water 15 900 1000 
 Soil 84.6 1.8e+003 1000 
 Sediment 0.226 8.1e+003 0 
 Persistence Time: 1.53e+003 hr




 

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