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ChemSpider 2D Image | Dicamba | C8H6Cl2O3

Dicamba

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID2922

More details:



Featured data source



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

1918-00-9 [RN]
217-635-6 [EINECS]
3,6-Dichloor-2-methoxy-benzoeizuur [Dutch]
3,6-Dichlor-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
3,6-Dichloro-2-methoxybenzoic acid [ACD/IUPAC Name]
3,6-Dichloro-o-anisic acid
Acide 3,6-dichloro-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
Banvel
banvel d
More...

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

DG7525000 [DBID]
SJG3M6RY6H [DBID]
. [DBID]
45430_RIEDEL [DBID]
AI3-27556 [DBID]
BRN 2453039 [DBID]
BSPBio_002347 [DBID]
Caswell No. 295 [DBID]
CCRIS 1471 [DBID]
CCRIS 4693 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34346]
    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Herbicide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0807
    • Safety:

      20/21/22 Novochemy [NC-34346]
      20/21/36/37/39 Novochemy [NC-34346]
      GHS07; GHS09 Novochemy [NC-34346]
      H332; H403 Novochemy [NC-34346]
      P309+P311; P211; P242 Novochemy [NC-34346]
      R52/53 Novochemy [NC-34346]
      Warning Novochemy [NC-34346]
    • Chemical Class:

      A methoxybenzoic acid that is <element>O</element>-methylsalicylic acid substituted by chloro groups at positions 3 and 6. ChEBI CHEBI:81856
      A methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81856
    • Drug Status:

      agricultural use Microsource [00330032]
    • Compound Source:

      synthetic; BANVEL-D Microsource [00330032]
  • Gas Chromatography
    • Retention Index (Kovats):

      1699 (estimated with error: 89) NIST Spectra mainlib_118957, replib_52509
    • Retention Index (Normal Alkane):

      1617 (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: 1918009; 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
      1657.6 (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: 1918009; 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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 326.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 151.0±26.5 °C
Index of Refraction: 1.577
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 149.9±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) =  2.14
    Log Kow (Exper. database match) =  2.21
       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):  112.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-005  (Modified Grain method)
    MP  (exp database):  115 deg C
    VP  (exp database):  3.38E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000262 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):  440.5
       log Kow used: 2.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8310 mg/L (25 deg C)
        Exper. Ref:  PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.85 mg/L
    Wat Sol (Exper. database match) =  8310.00
       Exper. Ref:  PESTICIDE PROP DATABASE

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-009  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
   Exper Database: 2.18E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (exp database)
  Log Kaw used:  -7.050  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5862
   Biowin2 (Non-Linear Model)     :   0.6247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6559
   Biowin6 (MITI Non-Linear Model):   0.4338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2047
 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):  0.0349 Pa (0.000262 mm Hg)
  Log Koa (Koawin est  ): 9.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-005 
       Octanol/air (Koa) model:  0.000447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00309 
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  0.0345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9850 E-12 cm3/molecule-sec
      Half-Life =     3.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.78
      Log Koc:  1.459 

 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: 2.21 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.993E+005  hours   (1.664E+004 days)
    Half-Life from Model Lake : 4.356E+006  hours   (1.815E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0194          86           1000       
   Water     19.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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