ChemSpider 2D Image | oxyfluorfen | C15H11ClF3NO4

oxyfluorfen

  • Molecular FormulaC15H11ClF3NO4
  • Average mass361.700 Da
  • Monoisotopic mass361.032867 Da
  • ChemSpider ID35974

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

255-983-0 [EINECS]
2-Chlor-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
2-Chloro-1-(3-éthoxy-4-nitrophénoxy)-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
2-Chloro-a,a,a-trifluoro-p-tolyl-3-ethoxy-4-nitrophenyl Ether
2-Chloro-α,α,α-trifluoro-p-tolyl-3-ethoxy-4-nitrophenyl ether
42874-03-3 [RN]
Benzene, 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)- [ACD/Index Name]
Ether, 2-chloro-α,α,α-trifluoro-p-tolyl 3-ethoxy-4-nitrophenyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46GY4Y6567 [DBID]
RH 2915 [DBID]
RH 32915 [DBID]
RH 915 [DBID]
. [DBID]
35031_RIEDEL [DBID]
BRN 2065259 [DBID]
Caswell No. 188AAA [DBID]
EPA Pesticide Chemical Code 111601 [DBID]
PS1033_SUPELCO [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Organofluoride; Ether; Herbicide; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3896
  • Gas Chromatography
    • Retention Index (Kovats):

      2254 (estimated with error: 89) NIST Spectra mainlib_326324, replib_378613, replib_289902, replib_318595
    • Retention Index (Normal Alkane):

      2149.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 42874033; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2166.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 42874033; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2197 (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: 42874033; 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
      2198 (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: 42874033; 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
      2203.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 42874033; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2210.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 42874033; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2203.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 42874033; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2187.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 75 0C (0.67 min) ^ 10 0C/min -> 140 0C ^ 5 0C/min -> 250 0C (1 min) ^ 20 0C/min -> 320 0C (5 min); CAS no: 42874033; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Olson, N.L.; Carrell, R.; Cummings, R.; Rieck, R.; Reimer, S., Atomic emission detection for gas chromatographic analysis of nitrogen-containing herbicides in water, J. AOAC Int., 78(6), 1995, 1464-1473.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 387.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 187.9±27.9 °C
Index of Refraction: 1.536
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1508.46
ACD/KOC (pH 5.5): 6558.31
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1508.46
ACD/KOC (pH 7.4): 6558.31
Polar Surface Area: 64 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 257.8±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) =  5.21
    Log Kow (Exper. database match) =  4.73
       Exper. Ref:  Nandihalli,UB et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-005  (Modified Grain method)
    MP  (exp database):  84 deg C
    BP  (exp database):  358.2 deg C
    VP  (exp database):  2.48E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 9.51E-007 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):  0.1958
       log Kow used: 4.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.116 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010126 mg/L
    Wat Sol (Exper. database match) =  0.12
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.21E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.591E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (exp database)
  Log Kaw used:  -4.474  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1687
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9320  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0036
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0504
 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):  0.000127 Pa (9.51E-007 mm Hg)
  Log Koa (Koawin est  ): 9.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.000393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.0305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5297 E-12 cm3/molecule-sec
      Half-Life =     0.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.684E+004
      Log Koc:  4.671 

 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 = 2.942 (BCF = 875.2)
       log Kow used: 4.73 (expkow database)

 Volatilization from Water:
    Henry LC:  8.21E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1358  hours   (56.59 days)
    Half-Life from Model Lake : 1.498E+004  hours   (624 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.73  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           22.3         1000       
   Water     5.01            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 5.38e+003 hr




                    

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