ChemSpider 2D Image | 2,6-Dichloro-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol | C15H14Cl2O2

2,6-Dichloro-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol

  • Molecular FormulaC15H14Cl2O2
  • Average mass297.177 Da
  • Monoisotopic mass296.037079 Da
  • ChemSpider ID11519526

More details:

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

2,6-Dichlor-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol [German] [ACD/IUPAC Name]
2,6-Dichloro-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol [ACD/IUPAC Name]
2,6-Dichloro-4-[2-(4-hydroxyphényl)-2-propanyl]phénol [French] [ACD/IUPAC Name]
2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Phenol, 2,6-dichloro-4-[1-(4-hydroxyphenyl)-1-methylethyl]- [ACD/Index Name]
14151-65-6 [RN]
2,6-Dichloro bisphenol A
2,6-dichloro-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol
3,5-dichlorobisphenol a
propane, 2-(3,5-dichloro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)-

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 399.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 195.1±26.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1737.99
    ACD/KOC (pH 5.5): 7257.41
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1692.75
    ACD/KOC (pH 7.4): 7068.51
    Polar Surface Area: 40 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 223.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 4.14E-007 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):  2.976
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8622 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -9.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2889
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0299  (months      )
   Biowin4 (Primary Survey Model) :   3.0142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0866
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8730
 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):  5.52E-005 Pa (4.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0543 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0596 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.055E+005
      Log Koc:  5.313 

 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 = 2.698 (BCF = 498.5)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.007E+008  hours   (8.361E+006 days)
    Half-Life from Model Lake : 2.189E+009  hours   (9.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       7e-005          6.1          1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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