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ChemSpider 2D Image | 2,4-Dichlorophenoxyacetic acid | C8H6Cl2O3

2,4-Dichlorophenoxyacetic acid

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID1441

More details:



Featured data source



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

2,4-Dichlorophenoxyacetic acid [Wiki]
(2,4-Dichlorophenoxy)acetic acid [ACD/IUPAC Name]
(2,4-Dichlorphenoxy)essigsäure [German] [ACD/IUPAC Name]
2,4-D [BSI] [ISO]
2,4-Д [Russian]
2,4-滴 [Chinese]
202-361-1 [EINECS]
94-75-7 [RN]
Acetic acid, 2-(2,4-dichlorophenoxy)- [ACD/Index Name]
More...

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

2577AQ9262 [DBID]
MFCD00004300 [DBID]
312746_SIGMA [DBID]
36210_FLUKA [DBID]
45415_RIEDEL [DBID]
49083_SUPELCO [DBID]
AI3-08538 [DBID]
AIDS009855 [DBID]
AIDS-009855 [DBID]
BRN 1214242 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow crystalline powder OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Pollutant; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0248
      ORL-RAT LD50 370 mg kg-1, SKN-RAT LD50 1500 mg kg-1, SKN-RBT LD50 1400 mg kg-1 OU Chemical Safety Data (No longer updated) More details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. OU 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
    • Chemical Class:

      A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. ChEBI CHEBI:28854, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28854
    • 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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