ChemSpider 2D Image | Acifluorfen | C14H7ClF3NO5

Acifluorfen

  • Molecular FormulaC14H7ClF3NO5
  • Average mass361.657 Da
  • Monoisotopic mass360.996490 Da
  • ChemSpider ID40113

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

256-634-5 [EINECS]
5-[2-Chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoesäure [German] [ACD/IUPAC Name]
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid [ACD/IUPAC Name]
5-{[2-Chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid
50594-66-6 [RN]
Acide 5-[2-chloro-4-(trifluorométhyl)phénoxy]-2-nitrobenzoïque [French] [ACD/IUPAC Name]
Acifluorfen [BSI] [ISO] [Wiki]
acifluorfène [French] [ISO]
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro- [ACD/Index Name]
WNR BVQ DOR BG DXFFF [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OI60IB203A [DBID]
PPG 847 [DBID]
UNII:OI60IB203A [DBID]
34311_RIEDEL [DBID]
BRN 2953865 [DBID]
CCRIS 3491 [DBID]
PS1016_SUPELCO [DBID]
UNII-OI60IB203A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 095785
    • Chemical Class:

      A member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-e mergence control of a variety of annual broadleaf weeds. ChEBI CHEBI:73172
  • Gas Chromatography
    • Retention Index (Kovats):

      2436 (estimated with error: 89) NIST Spectra mainlib_326301
    • Retention Index (Normal Alkane):

      2903 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 50594666; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 422.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 209.2±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.87
Polar Surface Area: 92 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 229.9±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) =  4.17
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Nandihalli,UB et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-008  (Modified Grain method)
    MP  (exp database):  150 deg C
    Subcooled liquid VP: 7.36E-007 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):  1.485
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  120 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23921 mg/L
    Wat Sol (Exper. database match) =  120.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -8.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1237
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1284
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0908
 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):  9.81E-005 Pa (7.36E-007 mm Hg)
  Log Koa (Koawin est  ): 12.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8658 E-12 cm3/molecule-sec
      Half-Life =    12.353 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3125
      Log Koc:  3.495 

 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: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  6.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+007  hours   (7.694E+005 days)
    Half-Life from Model Lake : 2.014E+008  hours   (8.393E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000166        296          1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr




                    

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