ChemSpider 2D Image | Fenoprop | C9H7Cl3O3


  • Molecular FormulaC9H7Cl3O3
  • Average mass269.509 Da
  • Monoisotopic mass267.946075 Da
  • ChemSpider ID6891

More details:

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

2-(2,4,5-Trichloor-fenoxy)-propionzuur [Dutch]
2-(2,4,5-Trichlorophenoxy)propanoic acid [ACD/IUPAC Name]
2-(2,4,5-Trichlorophenoxy)propionic acid
2-(2,4,5-Trichlorphenoxy)propansäure [German] [ACD/IUPAC Name]
93-72-1 [RN]
Acide 2-(2,4,5-trichloro-phenoxy) propionique [French]
Acide 2-(2,4,5-trichlorophénoxy)propanoïque [French] [ACD/IUPAC Name]
Acido 2-(2,4,5-tricloro-fenossi)-propionico [Italian]

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

91350_FLUKA [DBID]
AJ-087/41885650 [DBID]
BRN 1985768 [DBID]
C14532 [DBID]
Caswell No. 739 [DBID]
EPA Pesticide Chemical Code 082501 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      176-180 °C Alfa Aesar
      175-177 °C Oxford University Chemical Safety Data (No longer updated) More details
      178 °C Jean-Claude Bradley Open Melting Point Dataset 41
      176 °C Jean-Claude Bradley Open Melting Point Dataset 15086
      181.6 °C Jean-Claude Bradley Open Melting Point Dataset 20872
      176-180 °C Alfa Aesar L08136
  • Miscellaneous
    • Appearance:

      slightly beige crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stablr. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 650 mg kg-1, ORL-MUS LD50 276 mg kg-1, SKN-RBT LD50 > 3200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-38-50/53 Alfa Aesar L08136
      37-60-61 Alfa Aesar L08136
      9 Alfa Aesar L08136
      H400-H410-H302-H315 Alfa Aesar L08136
      P280-P273-P362-P301+P312-P321-P501a Alfa Aesar L08136
      Safety glasses, rubber gloves. Oxford University Chemical Safety Data (No longer updated) More details
      TBC SynQuest 2621-5-28
      Warning Alfa Aesar L08136
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L08136
  • Gas Chromatography
    • Retention Index (Kovats):

      1900 (estimated with error: 89) NIST Spectra mainlib_52343, replib_53915, replib_125481, replib_231929
    • Retention Index (Normal Alkane):

      1869 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 93721; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1892.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 93721; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 378.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.6±26.5 °C
Index of Refraction: 1.573
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 6.86
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 177.3±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) =  3.68
    Log Kow (Exper. database match) =  3.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    MP  (exp database):  181.6 deg C
    Subcooled liquid VP: 0.00011 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):  25.96
       log Kow used: 3.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  71 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  200 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.997 mg/L
    Wat Sol (Exper. database match) =  71.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (exp database)
  Log Kaw used:  -6.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2766
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2714
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4422
 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):  0.0147 Pa (0.00011 mm Hg)
  Log Koa (Koawin est  ): 10.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.00418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00733 
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8523 E-12 cm3/molecule-sec
      Half-Life =     0.986 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.4
      Log Koc:  1.905 

 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: 3.80 (expkow database)

 Volatilization from Water:
    Henry LC:  9.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+005  hours   (4420 days)
    Half-Life from Model Lake : 1.157E+006  hours   (4.823E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0618          23.7         1000       
   Water     11.7            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.72            8.1e+003     0          
     Persistence Time: 1.77e+003 hr


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