ChemSpider 2D Image | VB1984000 | C10H5Cl2NO2

VB1984000

  • Molecular FormulaC10H5Cl2NO2
  • Average mass242.058 Da
  • Monoisotopic mass240.969727 Da
  • ChemSpider ID82837

More details:

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

3,7-Dichloorchinoline-8-carbonzuur [Dutch]
3,7-Dichlor-8-chinolincarbonsäure [German] [ACD/IUPAC Name]
3,7-Dichloro-8-quinolinecarboxylic acid
3,7-Dichloroquinoline-8-carboxylic acid [ACD/IUPAC Name]
3,7-Dichlorquinolin-8-carboxylsyre [Danish]
402-780-1 [EINECS]
7761858 [Beilstein]
84087-01-4 [RN]
8-Quinolinecarboxylic acid, 3,7-dichloro- [ACD/Index Name]
Acide 3,7-dichloro-8-quinoléinecarboxylique [French] [ACD/IUPAC Name]
More...

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

36521_RIEDEL [DBID]
AO-125/25086002 [DBID]
EPA Pesticide Chemical Code 128974 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Ester; Herbicide; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3918

    • Chemical Class:

      A quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, know n as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. ChEBI CHEBI:81974

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 405.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 199.0±27.3 °C
Index of Refraction: 1.695
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 153.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-008  (Modified Grain method)
    MP  (exp database):  274 deg C
    Subcooled liquid VP: 2.19E-005 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):  76.02
       log Kow used: 2.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.065 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1790.2 mg/L
    Wat Sol (Exper. database match) =  0.07
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-012  atm-m3/mole
   Group Method:   9.52E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4443
   Biowin2 (Non-Linear Model)     :   0.1154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.1218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0846
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 12.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2772 E-12 cm3/molecule-sec
      Half-Life =     8.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.9
      Log Koc:  2.643 

 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: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.568E+007  hours   (3.987E+006 days)
    Half-Life from Model Lake : 1.044E+009  hours   (4.349E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000167        201          1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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