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Search term: 87546-18-7 (Found by approved synonym)
ChemSpider 2D Image | Flumiclorac-pentyl | C21H23ClFNO5

Flumiclorac-pentyl

  • Molecular FormulaC21H23ClFNO5
  • Average mass423.862 Da
  • Monoisotopic mass423.124878 Da
  • ChemSpider ID391348

More details:

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

[2-Chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)-4-fluorophénoxy]acétate de pentyle [French] [ACD/IUPAC Name]
87546-18-7 [RN]
Acetic acid, [2-chloro-4-fluoro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)phenoxy]-, pentyl ester
Acetic acid, 2-[2-chloro-4-fluoro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)phenoxy]-, pentyl ester [ACD/Index Name]
Flumiclorac pentyl
Flumiclorac-pentyl [BSI] [ISO]
Pentyl [2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)-4-fluorophenoxy]acetate [ACD/IUPAC Name]
Pentyl-[2-chlor-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)-4-fluorphenoxy]acetat [German] [ACD/IUPAC Name]
T56 BVNV&TJ CR DG BF EO1VO5 [WLN]
13168-11-1 [RN]
More...

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

67CZ8IH915 [DBID]
S 23031 [DBID]
UNII:67CZ8IH915 [DBID]
V 23031 [DBID]
C10990 [DBID]
S-23031 [DBID]
UNII-67CZ8IH915 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3846
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      3080 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 87546187; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.3±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2942.55
ACD/KOC (pH 5.5): 10580.53
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2942.55
ACD/KOC (pH 7.4): 10580.53
Polar Surface Area: 73 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 315.1±5.0 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) =  4.21
    Log Kow (Exper. database match) =  4.99
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-011  (Modified Grain method)
    MP  (exp database):  89 deg C
    Subcooled liquid VP: 3.62E-010 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):  0.1191
       log Kow used: 4.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.189 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16011 mg/L
    Wat Sol (Exper. database match) =  0.19
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.112E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (exp database)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0321
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0294  (months      )
   Biowin4 (Primary Survey Model) :   3.6595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1546
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 13.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8655 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3192
      Log Koc:  3.504 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.142 (BCF = 1388)
       log Kow used: 4.99 (expkow database)

 Volatilization from Water:
    Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.218E+006  hours   (3.007E+005 days)
    Half-Life from Model Lake : 7.874E+007  hours   (3.281E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00545         0.288        1000       
   Water     8.65            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  25.8            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

Click to predict properties on the Chemicalize site


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