InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

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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 Copy

InChI:

InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H Copy

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 Copy

Std. InChIKey:

XEFQLINVKFYRCS-UHFFFAOYSA-N

LicenseWikipedia Article(s)

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

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

2,4,4'-TRICHLORO-2'-HYDROXYDIPHENYL ETHER

5-Chlor-2-(2,4-dichlorphenoxy)benzolol

5-Chlor-2-(2,4-dichlorphenoxy)phenol

5-Chloro-2-(2,4-dichlorophenoxy)phenol

5-Chloro-2-(2,4-dichlorophénoxy)phénol

Cloxifenol

Irgasan CH 3635

Irgasan DP 30

Irgasan DP 3000

Irgasan PE 30

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Edit

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

CH 3635

DP 300

NM 100

524190_ALDRICH

72779_FLUKA

AI3-24384

AIDS095068

AIDS-095068

BRN 0605448

BRN 2057142

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

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

                    
 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

User Data

experimental physchem properties

Melting Point: 56-58