ChemSpider 2D Image | Fluroxypyr | C7H5Cl2FN2O3

Fluroxypyr

  • Molecular FormulaC7H5Cl2FN2O3
  • Average mass255.031 Da
  • Monoisotopic mass253.966125 Da
  • ChemSpider ID45757

More details:

Featured data source
The Merck Index Online

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

[(4-Amino-3,5-dichlor-6-fluor-2-pyridinyl)oxy]essigsäure [German] [ACD/IUPAC Name]
[(4-Amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid [ACD/IUPAC Name]
[(4-Amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid
2-[(4-Amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid
4-Amino-3,5-dichloro-6-fluoro-2-pyridyloxyacetic acid
69377-81-7 [RN]
8O40SHO197
Acetic acid, [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-
Acetic acid, 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]- [ACD/Index Name]
Acide [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acétique [French] [ACD/IUPAC Name]
More...

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

7136185 [DBID]
Dowco 433 [DBID]
EF 89 [DBID]
FF 4014 [DBID]
45758_RIEDEL [DBID]
EF 689 [DBID]
HSDB 6655 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3848

    • Chemical Class:

      An aminopyridine that is pyridin-4-amine substituted by chloro groups at positions 3 and 5, a fluoro group at position 6 and a carboxymethoxy group at position 2. ChEBI CHEBI:82017
  • Gas Chromatography

    • Retention Index (Kovats):

      1966 (estimated with error: 89) NIST Spectra mainlib_320498, replib_320554

    • Retention Index (Normal Alkane):

      1825.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 69377817; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 399.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 195.3±26.5 °C
Index of Refraction: 1.608
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 148.2±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    MP  (exp database):  232 deg C
    VP  (exp database):  2.84E-11 mm Hg at 20 deg C
    Subcooled liquid VP: 3.17E-009 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):  5551
       log Kow used: 1.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  91 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1819e+005 mg/L
    Wat Sol (Exper. database match) =  91.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.05E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -11.367  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7728  (months      )
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7856
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 12.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  0.845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8489 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.72
      Log Koc:  1.137 

 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: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.905E+009  hours   (3.71E+008 days)
    Half-Life from Model Lake : 9.714E+010  hours   (4.048E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.33e-006       8.9          1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement