ChemSpider 2D Image | Triclosan | C12H7Cl3O2


  • Molecular FormulaC12H7Cl3O2
  • Average mass289.542 Da
  • Monoisotopic mass287.951172 Da
  • ChemSpider ID5363

More details:

Featured data source

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

2,4,4'-Trichloro-2'-hydroxydiphenyl Ether
222-182-2 [EINECS]
3380-34-5 [RN]
5-Chlor-2-(2,4-dichlorphenoxy)benzolol [German]
5-Chlor-2-(2,4-dichlorphenoxy)phenol [German] [ACD/IUPAC Name]
5-Chloro-2-(2,4-dichlorophenoxy)phenol [ACD/IUPAC Name]
5-Chloro-2-(2,4-dichlorophénoxy)phénol [French] [ACD/IUPAC Name]

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

2988 [DBID]
CH 3635 [DBID]
DP 300 [DBID]
NM 100 [DBID]
72779_FLUKA [DBID]
AI3-24384 [DBID]
AIDS095068 [DBID]
AIDS-095068 [DBID]
BRN 0605448 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection [SMR000471847]
      White powder Novochemy [NC-30749]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Organochloride; Ether; Drug; Food Toxin; Metabolite; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3939
    • Safety:

      20/21/36/37/39 Novochemy [NC-30749]
      26-39-46-60-61 Alfa Aesar L18655
      36/37/38 Novochemy [NC-30749]
      36/38-50/53 Alfa Aesar L18655
      9 Alfa Aesar L18655
      D08AE04 Wikidata Q408646
      D09AA06 Wikidata Q408646
      GHS07; GHS09 Novochemy [NC-30749]
      H302+H312+H332 W&J PharmaChem, Inc. [203019]
      H332; H403 Novochemy [NC-30749]
      H400-H410-H315-H319 Alfa Aesar L18655
      IRRITANT Matrix Scientific 076130
      P280-P273-P305+P351+P338-P362-P321-P501a Alfa Aesar L18655
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203019]
      P332+P313; P305+P351+P338 Novochemy [NC-30749]
      R52/53 Novochemy [NC-30749]
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L18655
      Warning Novochemy [NC-30749]
    • Target Organs:

      Fatty Acid Synthase inhibitors TargetMol T1314
    • Chemical Class:

      An aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care p roducts such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. ChEBI CHEBI:164200,
    • Compound Source:

      synthetic; CH-3565 Microsource [01505465]
    • Bio Activity:

      Antibacterial MedChem Express HY-B1119
      Antibacterial Antifungal MedChem Express HY-B1119
      Anti-infection MedChem Express HY-B1119
      Anti-infection; MedChem Express HY-B1119
      Metabolism TargetMol T1314
      NADPH TargetMol T1314
      Triclosan is an antibacterial and antifungal agent found in consumer products, including soaps, detergents, toys, and surgical cleaning treatments. MedChem Express, HY-B1119
  • Gas Chromatography
    • Retention Index (Kovats):

      2203 (estimated with error: 89) NIST Spectra mainlib_250165, replib_121029, replib_298992
    • Retention Index (Normal Alkane):

      2114 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 3380345; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Grung, M.; Lichtenthaler, R.; Ahel, M.; Tollefsen, K.-E.; Langford, K.; Thomas, K.V., Effects-directed analysis of organic toxicants in wastewater effluent from Zagreb, Croatia, Chemosphere, 67, 2007, 108-120.) 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: 344.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 162.2±27.9 °C
Index of Refraction: 1.632
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5935.19
ACD/KOC (pH 5.5): 17458.26
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4269.68
ACD/KOC (pH 7.4): 12559.18
Polar Surface Area: 29 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 194.3±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) =  4.66
    Log Kow (Exper. database match) =  4.76
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-006  (Modified Grain method)
    MP  (exp database):  54-57.3 deg C
    Subcooled liquid VP: 8.61E-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):  4.621
       log Kow used: 4.76 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2998 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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-009  atm-m3/mole
   Group Method:   2.13E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.834E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (exp database)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3102
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9378  (months      )
   Biowin4 (Primary Survey Model) :   3.0508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1780
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6846
 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):  0.00115 Pa (8.61E-006 mm Hg)
  Log Koa (Koawin est  ): 11.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.0692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1147 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.842E+004
      Log Koc:  4.265 

 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 = 2.565 (BCF = 367.5)
       log Kow used: 4.76 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.677E+004  hours   (1949 days)
    Half-Life from Model Lake : 5.104E+005  hours   (2.127E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.0685          15.9         1000       
   Water     7.77            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 2.86e+003 hr


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