ChemSpider 2D Image | 4-Chloro-2-(2,4-dichlorophenoxy)phenol | C12H7Cl3O2

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

  • Molecular FormulaC12H7Cl3O2
  • Average mass289.542 Da
  • Monoisotopic mass287.951172 Da
  • ChemSpider ID129881

More details:






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

29098-85-9 [RN]
4-Chlor-2-(2,4-dichlorphenoxy)phenol [German] [ACD/IUPAC Name]
4-Chloro-2-(2,4-dichlorophenoxy)phenol [ACD/IUPAC Name]
4-Chloro-2-(2,4-dichlorophénoxy)phénol [French] [ACD/IUPAC Name]
Phenol, 4-chloro-2-(2,4-dichlorophenoxy)- [ACD/Index Name]
PHENOL,4-CHLORO-2-(2,4-DICHLOROPHENOXY)-

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

BRN 2057141 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 348.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 164.6±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: 5.32
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3129.21
ACD/KOC (pH 5.5): 11051.96
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2796.27
ACD/KOC (pH 7.4): 9876.07
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

 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):  6.45E-007  (Modified Grain method)
    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):  5.593
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

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

 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]:  4.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.350
      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  ): 11.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2113 E-12 cm3/molecule-sec
      Half-Life =     1.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.799 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 = 2.491 (BCF = 309.4)
       log Kow used: 4.66 (estimated)

 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:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0822          35.6         1000       
   Water     7.81            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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