ChemSpider 2D Image | Clopyralid | C6H3Cl2NO2


  • Molecular FormulaC6H3Cl2NO2
  • Average mass191.999 Da
  • Monoisotopic mass190.954086 Da
  • ChemSpider ID14797

More details:

Featured data source

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

1702-17-6 [RN]
216-935-4 [EINECS]
2-Pyridinecarboxylic acid, 3,6-dichloro- [ACD/Index Name]
3,6-Dichlor-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
3,6-Dichloro-2-pyridinecarboxylic acid [ACD/IUPAC Name]
3,6-Dichloropicolinic acid [ACD/IUPAC Name]
3,6-Dichloropyridine-2-carboxylic acid
Acide 3,6-dichloro-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
Acide 3,6-dichloropicolinique [French]

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

BRN 0473755 [DBID]
Caswell No. 323H [DBID]
Dowco 290 [DBID]
EPA Pesticide Chemical Code 117401 [DBID]
EU-0000162 [DBID]
HSDB 6593 [DBID]
IWD 3523 [DBID]
MFCD00078655 [DBID]
XRM 3972 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 323.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 149.6±26.5 °C
Index of Refraction: 1.606
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 119.1±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) =  1.63
    Log Kow (Exper. database match) =  1.06
       Exper. Ref:  Comer,J et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-005  (Modified Grain method)
    MP  (exp database):  151 deg C
    VP  (exp database):  1.20E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000212 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):  5974
       log Kow used: 1.06 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7850 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22901 mg/L
    Wat Sol (Exper. database match) =  7850.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.03E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.808E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (exp database)
  Log Kaw used:  -6.907  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3136
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.2291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5132
   Biowin6 (MITI Non-Linear Model):   0.2261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7473
 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):  0.0283 Pa (0.000212 mm Hg)
  Log Koa (Koawin est  ): 7.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  2.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00382 
       Mackay model           :  0.00842 
       Octanol/air (Koa) model:  0.00182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5481 E-12 cm3/molecule-sec
      Half-Life =    19.513 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 1.06 (expkow database)

 Volatilization from Water:
    Henry LC:  3.03E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.677E+005  hours   (1.116E+004 days)
    Half-Life from Model Lake : 2.921E+006  hours   (1.217E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0318          468          1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr


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