ChemSpider 2D Image | fthalide | C8H2Cl4O2

fthalide

  • Molecular FormulaC8H2Cl4O2
  • Average mass271.912 Da
  • Monoisotopic mass269.880890 Da
  • ChemSpider ID31144

More details:






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

1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro- [ACD/Index Name]
27355-22-2 [RN]
4,5,6,7-Tetrachlor-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone (9CI)
4,5,6,7-Tetrachloro-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
4,5,6,7-Tétrachloro-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-3H-isobenzofuran-1-one
4,5,6,7-tetrachloroisobenzofuran-1(3H)-one
4,5,6,7-TETRACHLORO-PHTHALIDE
fthalide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bayer 96610 [DBID]
BRN 0182477 [DBID]
KF-32 [DBID]
ZINC02012697 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of 2-benzofurans that is 2-benzofuran-1(3<element>H</element>)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. ChEBI CHEBI:47617
  • Gas Chromatography
    • Retention Index (Kovats):

      1992 (estimated with error: 89) NIST Spectra mainlib_291916, replib_193048
    • Retention Index (Normal Alkane):

      2035 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 27355222; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri
      2049 (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: 27355222; 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
      3079 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 27355222; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.8±27.7 °C
Index of Refraction: 1.636
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.18
ACD/KOC (pH 5.5): 1765.59
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.18
ACD/KOC (pH 7.4): 1765.59
Polar Surface Area: 26 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 153.9±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) =  3.29
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-007  (Modified Grain method)
    MP  (exp database):  209.5 deg C
    VP  (exp database):  2.25E-08 mm Hg at 23 deg C
    Subcooled liquid VP: 1.5E-006 mm Hg (23 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.97
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2854 mg/L
    Wat Sol (Exper. database match) =  2.50
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-006  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
   Exper Database: 3.22E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.788E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -6.881  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0626
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9121  (months      )
   Biowin4 (Primary Survey Model) :   3.0230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6085
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.00296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0225 E-12 cm3/molecule-sec
      Half-Life =    10.461 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616.9
      Log Koc:  2.790 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.998E+005  hours   (1.249E+004 days)
    Half-Life from Model Lake : 3.271E+006  hours   (1.363E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0175          251          1000       
   Water     9.98            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.405           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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