ChemSpider 2D Image | Acifluorfen-methyl | C15H9ClF3NO5

Acifluorfen-methyl

  • Molecular FormulaC15H9ClF3NO5
  • Average mass375.684 Da
  • Monoisotopic mass375.012146 Da
  • ChemSpider ID82745

More details:

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

5-[2-Chloro-4-(trifluorométhyl)phénoxy]-2-nitrobenzoate de méthyle [ACD/IUPAC Name]
5-[2-Chloro-4-(trifluorométhyl)phénoxy]-2-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid methyl ester
50594-67-7 [RN]
Acifluorfen metabolite
Acifluorfen methyl ester
Acifluorfen-methyl
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, methyl ester [ACD/Index Name]
Methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate [ACD/IUPAC Name]
Methyl-5-[2-chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoat [ACD/IUPAC Name]
More...

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

9261T4QE1K [DBID]
UNII:9261T4QE1K [DBID]
UNII-9261T4QE1K [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2219.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 25 min hold at 260 0C; CAS no: 50594677; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Butz, S.; Stan, H.-J., Determination of chlorophenoxy and other acidic herbicide residues in ground water by capillary gas chromatography of their alkyl esters formed by rapid derivatization using various chloroformates, J. Chromatogr., 643, 1993, 227-238.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 392.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.0±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 962.58
ACD/KOC (pH 5.5): 4754.92
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 962.58
ACD/KOC (pH 7.4): 4754.92
Polar Surface Area: 81 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 255.2±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) =  4.47
    Log Kow (Exper. database match) =  4.26
       Exper. Ref:  Nandihalli,UB et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-007  (Modified Grain method)
    VP  (exp database):  7.50E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.89E-006 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):  0.4053
       log Kow used: 4.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (exp database)
  Log Kaw used:  -6.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1331
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5619  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0825
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 10.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.00566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5394 E-12 cm3/molecule-sec
      Half-Life =    19.830 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.672E+004
      Log Koc:  4.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.339E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.908  days   
  Kb Half-Life at pH 7:       1.640  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.580 (BCF = 380.4)
       log Kow used: 4.26 (expkow database)

 Volatilization from Water:
    Henry LC:  1.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.88E+004  hours   (2450 days)
    Half-Life from Model Lake : 6.416E+005  hours   (2.673E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0337          476          1000       
   Water     3.94            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.31            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement