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Search term: XEFQLINVKFYRCS-UHFFFAOYAS
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Inherent Properties, Identifiers and References
ChemSpider ID: 5363
Empirical Formula: C12H7Cl3O2
Molecular Weight: 289.5418
Nominal Mass: 288 Da
Average Mass: 289.5418 Da
Monoisotopic Mass: 287.951163 Da
Systematic Name: 5-chloro-2-(2,4-dichlorophenoxy)phenol
SMILES: Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
InChI: InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)1​6/h1-6,16H
InChIKey: XEFQLINVKFYRCS-UHFFFAOYAS
Std. InChI: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)​16/h1-6,16H
Std. InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
(Details...) Wikipedia Article(s)
Triclosan is a potent wide spectrum antibacterial and antifungal agent. It is a polychloro phenoxy phenol. Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: 56-58
    • Melting Point: 56 - 58 C
  • miscellaneous
    • Appearance: white crystalline powder
    • Stability: Stable. Incompatible with strong oxidizing agents.
    • Safety: Safety glasses.
    • Source: synthetic; CH-3565
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,4,4'-tr​ichloro-2​'-hydroxy​diphenyl ​ether

5-Chlor-2​-(2,4-dic​hlorpheno​xy)benzol​ol

5-Chlor-2​-(2,4-dic​hlorpheno​xy)phenol

5-Chloro-​2-(2,4-di​chlorophe​noxy)phen​ol

5-Chloro-​2-(2,4-di​chlorophé​noxy)phén​ol

Cloxifenol

Irgasan C​H 3635

Irgasan D​P 30

Irgasan D​P 3000

Irgasan P​E 30

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 5.17 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 5.17 ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 5.5): 5015.37 ACD/BCF (pH 7.4): 3607.97
ACD/KOC (pH 5.5): 15475.83 ACD/KOC (pH 7.4): 11133.05
#H bond acceptors: 2 #H bond donors: 1
#Freely Rotating Bonds: 3 Polar Surface Area: 18.46 Å2
Index of Refraction: 1.631 Molar Refractivity: 69.26 cm3
Molar Volume: 194.3 cm3 Polarizability: 27.45 10-24cm3
Surface Tension: 51.7 dyne/cm Density: 1.49 g/cm3
Flash Point: 162.2 °C Enthalpy of Vaporization: 61.19 kJ/mol
Boiling Point: 344.6 °C at 760 mmHg Vapour Pressure: 3.26E-05 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 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:
       Phenols

 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
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 0, 6, 0, 0, 12, 0, 0, 0, 0, 9, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesCOX-2, cyclooxygenase-21cx20.29
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.21
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.08
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.05
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.04
Other EnzymesCOX-1, cyclooxygenase-11p4g0.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.02
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.02
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.01
KinasesHSP90, human heat shock protein 901uy60.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Other EnzymesALR2, aldose reductase1ah30.00
Other EnzymesHIVPR, HIV protease1hpx0.00
Serine ProteasesThrombin1ba80.00
KinasesEGFr, epidermal growth factor receptor1m170.00
KinasesTK, thymidine kinase1kim0.00
Other EnzymesNA, neuraminidase1a4g0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Serine ProteasesFXa, factor Xa1f0r0.00
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.00