ChemSpider 2D Image | chlorflurenol-methyl | C15H11ClO3

chlorflurenol-methyl

  • Molecular FormulaC15H11ClO3
  • Average mass274.699 Da
  • Monoisotopic mass274.039673 Da
  • ChemSpider ID16404

More details:

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

219-800-8 [EINECS]
2536-31-4 [RN]
2-Chloro-9-hydroxy-9H-fluorène-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
9H-Fluorene-9-carboxylic acid, 2-chloro-9-hydroxy-, methyl ester [ACD/Index Name]
Chlorflurecol methyl ester
Chlorflurenol methyl
Chlorflurenol methyl ester
chlorflurenol-methyl [BSI] [ISO]
Chlorflurenol-methyl ester
Chloroflurenol-methyl
More...

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

2871254 [DBID]
45302_RIEDEL [DBID]
BRN 2871254 [DBID]
Caswell No. 557B [DBID]
CF 125 [DBID]
EPA Pesticide Chemical Code 098801 [DBID]
IT 3456 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2152 (estimated with error: 89) NIST Spectra mainlib_334595, replib_290080, replib_292955

    • Retention Index (Normal Alkane):

      2072.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 2536314; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2134.6 (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: 2536314; 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: 1.4±0.1 g/cm3
Boiling Point: 426.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 211.7±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.37
ACD/KOC (pH 5.5): 1222.79
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.32
ACD/KOC (pH 7.4): 1222.38
Polar Surface Area: 47 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 193.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  363.1
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.149E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -4.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4956
   Biowin2 (Non-Linear Model)     :   0.4040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3592
   Biowin6 (MITI Non-Linear Model):   0.0683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 7.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  6.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.000516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6990 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.215830 E-17 cm3/molecule-sec
      Half-Life =     0.517 Days (at 7E11 mol/cm3)
      Half-Life =     12.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  256.5
      Log Koc:  2.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.270 (BCF = 18.62)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2873  hours   (119.7 days)
    Half-Life from Model Lake : 3.148E+004  hours   (1312 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0908          1.92         1000       
   Water     22.2            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 973 hr

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