ChemSpider 2D Image | DD2450000 | C17H16Cl2O3

DD2450000

  • Molecular FormulaC17H16Cl2O3
  • Average mass339.213 Da
  • Monoisotopic mass338.047638 Da
  • ChemSpider ID20762

More details:






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

1-Methylethyl 4-chloro-a-(4-chlorophenyl)-a-hydroxybenzeneacetate
227-421-4 [EINECS]
4,4'-Dichlorobenzilic acid isopropyl ester
5836-10-2 [RN]
Benzeneacetic acid, 4-chloro-α-(4-chlorophenyl)-α-hydroxy-, 1-methylethyl ester
Benzeneacetic acid, 4-chloro-α-(4-chlorophenyl)-α-hydroxy-, 1-methylethyl ester [ACD/Index Name]
Bis(4-chlorophényl)(hydroxy)acétate d'isopropyle [French] [ACD/IUPAC Name]
Chloropropylat
chloropropylate
More...

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

ENT 26999 [DBID]
GI03ROM7HQ [DBID]
45394_RIEDEL [DBID]
AI3-26999 [DBID]
BRN 2757308 [DBID]
Caswell No. 511B [DBID]
ENT 26,999 [DBID]
EPA Pesticide Chemical Code 026801 [DBID]
G 24163 [DBID]
Geigy 24163 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2419 (estimated with error: 89) NIST Spectra mainlib_52560, replib_59640, replib_125615, replib_334566
    • Retention Index (Normal Alkane):

      2189 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5836102; Active phase: Ultra-1; 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
      2217.8 (Program type: Complex; Column... (show more) class: 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 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 5836102; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      2232.2 (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: 5836102; 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
      2243.7 (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: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 5836102; 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
      2244.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 5836102; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      2273.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 5836102; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri
      2236.2 (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: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 5836102; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri
      3337 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5836102; 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: 1.3±0.1 g/cm3
Boiling Point: 457.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.6±27.3 °C
Index of Refraction: 1.579
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2889.53
ACD/KOC (pH 5.5): 10443.71
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2889.05
ACD/KOC (pH 7.4): 10441.97
Polar Surface Area: 47 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 261.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-008  (Modified Grain method)
    MP  (exp database):  73 deg C
    BP  (exp database):  148-150 @ 0.5 mm Hg deg C
    VP  (exp database):  1.80E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 5.37E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.985
       log Kow used: 4.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8517 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.03E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.267E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.484  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2115
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9644  (months      )
   Biowin4 (Primary Survey Model) :   3.1032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2193
 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):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 10.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.0192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8696 E-12 cm3/molecule-sec
      Half-Life =     1.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1953
      Log Koc:  3.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.015E-004  L/mol-sec
  Kb Half-Life at pH 8:     109.016  years  
  Kb Half-Life at pH 7:    1090.164  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.696 (BCF = 496.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.343E+005  hours   (5595 days)
    Half-Life from Model Lake : 1.465E+006  hours   (6.105E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.065           37.4         1000       
   Water     8.29            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  6.64            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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