ChemSpider 2D Image | clodinafop-propargyl | C17H13ClFNO4

clodinafop-propargyl

  • Molecular FormulaC17H13ClFNO4
  • Average mass349.741 Da
  • Monoisotopic mass349.051727 Da
  • ChemSpider ID83449

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2R)-2-{4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phénoxy}propanoate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
(R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid 2-propynyl ester
105512-06-9 [RN]
2-Propin-1-yl-(2R)-2-{4-[(5-chlor-3-fluor-2-pyridinyl)oxy]phenoxy}propanoat [German] [ACD/IUPAC Name]
2-Propyn-1-yl (2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
2-Propyn-1-yl (2R)-2-{4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy}propanoate [ACD/IUPAC Name]
2-Propynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridinyloxy)phenoxy]propionate
8857008 [Beilstein]
clodinafop-propargyl [BSI] [ISO]
MFCD01632328 [MDL number]
More...

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

46122_RIEDEL [DBID]
CGA 184927 [DBID]
HSDB 7007 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D4486

    • Chemical Class:

      A carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. ChEBI CHEBI:132921

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.5±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.46
ACD/KOC (pH 5.5): 1149.76
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.46
ACD/KOC (pH 7.4): 1149.76
Polar Surface Area: 58 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 263.6±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) =  3.12
    Log Kow (Exper. database match) =  3.90
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-006  (Modified Grain method)
    MP  (exp database):  59.5 deg C
    VP  (exp database):  2.40E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 5.27E-008 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):  2.904
       log Kow used: 3.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.765 mg/L
    Wat Sol (Exper. database match) =  4.00
       Exper. Ref:  TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.75E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (exp database)
  Log Kaw used:  -6.949  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1279
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8107
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6174 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.374E+004
      Log Koc:  4.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.590E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.748  days   
  Kb Half-Life at pH 7:      17.478  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (expkow database)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.982E+005  hours   (1.659E+004 days)
    Half-Life from Model Lake : 4.344E+006  hours   (1.81E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00449         9.63         1000       
   Water     4.28            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.41            3.89e+004    0          
     Persistence Time: 7.72e+003 hr

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