ChemSpider 2D Image | Dicofol | C14H9Cl5O

Dicofol

  • Molecular FormulaC14H9Cl5O
  • Average mass370.486 Da
  • Monoisotopic mass367.909607 Da
  • ChemSpider ID7970

More details:

Featured data source
The Merck Index Online

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

1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol
115-32-2 [RN]
1886299 [Beilstein]
2,2,2-Trichlor-1,1-bis(4-chlorphenyl)ethanol [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol [ACD/IUPAC Name]
2,2,2-Trichloro-1,1-bis(4-chlorophényl)éthanol [French] [ACD/IUPAC Name]
200-659-6 [EINECS]
204-082-0 [EINECS]
4,4'-Dichloro-a-(trichloromethyl)benzhydrol
4,4'-Dichloro-α-(trichloromethyl)benzhydrol
More...

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

ENT 23648 [DBID]
AI3-23648 [DBID]
BRN 1886299 [DBID]
C14301 [DBID]
Caswell No. 093 [DBID]
CCRIS 231 [DBID]
ENT 23,648 [DBID]
FW 293 [DBID]
HSDB 631 [DBID]
NA 2761 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white or grey powder, or colourless crystals OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents.Hydrolyzes in basic solution. Corrodes some metals. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0144
      ORL-RAT LD50 575 mg kg-1, ORL-MUS LD50 420 mg kg-1, SKN-RAT LD50 100 mg kg-1, SKN-RBT LD50 1870 mg kg-1, IPR-RAT LD50 1150 mg kg-1, ORL-CKN LD50 4365 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, adequate ventilation, gloves. OU Chemical Safety Data (No longer updated) More details

    • Chemical Class:

      A tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34692, CHEBI:34692
  • Gas Chromatography

    • Retention Index (Kovats):

      2405 (estimated with error: 89) NIST Spectra mainlib_157201, replib_23552, replib_318589, replib_53910

    • Retention Index (Normal Alkane):

      2467.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 115322; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2481.7 (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(0.5min) =>10C/min=>270C(0.1min) =>25C/min =>290C(2min); CAS no: 115322; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soleas, G.J.; Yan, J.; Hom, K.; Goldberg, D.M., Multiresidue analysis of seventeen pesticides in wine by gas chromatography with mass-selective detection, J. Chromatogr. A, 882, 2000, 205-212.) NIST Spectra nist ri
      2502 (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: 115322; 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
      2463.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 115322; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri
      2459.1 (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: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 115322; 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
      2900 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 115322; 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, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 454.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 228.8±27.3 °C
Index of Refraction: 1.626
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6644.36
ACD/KOC (pH 5.5): 18954.06
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6641.09
ACD/KOC (pH 7.4): 18944.74
Polar Surface Area: 20 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 241.8±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) =  5.81
    Log Kow (Exper. database match) =  5.02
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-008  (Modified Grain method)
    MP  (exp database):  77.5 deg C
    BP  (exp database):  193 @ 360 mm Hg deg C
    VP  (exp database):  3.98E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 1.32E-006 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):  0.7772
       log Kow used: 5.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.8 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30736 mg/L
    Wat Sol (Exper. database match) =  0.80
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.42E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (exp database)
  Log Kaw used:  -5.005  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4957
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0235  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3738  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1735
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4443
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 10.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.0026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4310 E-12 cm3/molecule-sec
      Half-Life =     3.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.021 

 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 = 3.165 (BCF = 1464)
       log Kow used: 5.02 (expkow database)

 Volatilization from Water:
    Henry LC:  2.42E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       4659  hours   (194.1 days)
    Half-Life from Model Lake : 5.098E+004  hours   (2124 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.113           74.8         1000       
   Water     3.44            4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 7.59e+003 hr

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