ChemSpider 2D Image | Flucythrinate | C26H23F2NO4

Flucythrinate

  • Molecular FormulaC26H23F2NO4
  • Average mass451.462 Da
  • Monoisotopic mass451.159515 Da
  • ChemSpider ID46213

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2-[4-(Difluorométhoxy)phényl]-3-méthylbutanoate de cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
4-(Difluoromethoxy)-a-(1-methylethyl)benzeneacetic Acid Cyano(3-phenoxyphenyl)methyl Ester
Benzeneacetic acid, 4-(difluoromethoxy)-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
Benzeneacetic acid, 4-(difluoromethoxy)-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester [ACD/Index Name]
Cyan(3-phenoxyphenyl)methyl-2-[4-(difluormethoxy)phenyl]-3-methylbutanoat [German] [ACD/IUPAC Name]
Cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate [ACD/IUPAC Name]
Flucythrinate [ISO] [Wiki]
UNII:57D0GAO3RX
(??)-Cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-??-(1-methylethyl)benzeneacetate
(±)-cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-α-(1-methylethyl)benzeneacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33496_RIEDEL [DBID]
36885_RIEDEL [DBID]
AC 222705 [DBID]
BRN 2195795 [DBID]
C14524 [DBID]
Caswell No. 002AA [DBID]
EPA Pesticide Chemical Code 118301 [DBID]
HSDB 6647 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      3117 (estimated with error: 89) NIST Spectra mainlib_290489, replib_214106, replib_215737, replib_366546, replib_366547
    • Retention Index (Normal Alkane):

      2844 (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: 70124775; 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
      2847 (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: 70124775; 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
      2871 (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: 70124775; 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
      2874 (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: 70124775; 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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.5±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22877.26
ACD/KOC (pH 5.5): 45924.81
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22877.26
ACD/KOC (pH 7.4): 45924.81
Polar Surface Area: 69 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 370.1±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) =  6.56
    Log Kow (Exper. database match) =  6.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-008  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  108 @ 0.35 mm Hg deg C
    VP  (exp database):  8.70E-09 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.004019
       log Kow used: 6.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.06 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046063 mg/L
    Wat Sol (Exper. database match) =  0.06
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.61E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (exp database)
  Log Kaw used:  -5.453  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4604
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0902  (months      )
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1964
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1976
 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):  1.16E-006 Pa (8.7E-009 mm Hg)
  Log Koa (Koawin est  ): 11.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6260 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.532E+005
      Log Koc:  5.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.785  years  
  Kb Half-Life at pH 7:      47.851  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.074 (BCF = 1.186e+004)
       log Kow used: 6.20 (expkow database)

 Volatilization from Water:
    Henry LC:  8.61E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.445E+004  hours   (602.1 days)
    Half-Life from Model Lake : 1.578E+005  hours   (6576 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.0468          5.51         1000       
   Water     2.37            1.44e+003    1000       
   Soil      37.5            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 4.29e+003 hr




                    

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