ChemSpider 2D Image | 2-Chloro-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol | C15H15ClO2

2-Chloro-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol

  • Molecular FormulaC15H15ClO2
  • Average mass262.731 Da
  • Monoisotopic mass262.076050 Da
  • ChemSpider ID14791260

More details:

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

2-(3-chloro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propane
2-Chlor-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol [German] [ACD/IUPAC Name]
2-Chloro-4-[2-(4-hydroxyphenyl)-2-propanyl]phenol [ACD/IUPAC Name]
2-Chloro-4-[2-(4-hydroxyphényl)-2-propanyl]phénol [French] [ACD/IUPAC Name]
2-chloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Phenol, 2-chloro-4-[1-(4-hydroxyphenyl)-1-methylethyl]- [ACD/Index Name]
2-Chloro bisphenol A
2-chloro-4-(2-(4-hydroxyphenyl)propan-2-yl)phenol
2-Chloro-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol
3-CHLOROBISPHENOL A
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 399.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 195.5±25.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 720.46
    ACD/KOC (pH 5.5): 3864.31
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 717.05
    ACD/KOC (pH 7.4): 3846.02
    Polar Surface Area: 40 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 211.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  16.64
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4877
   Biowin2 (Non-Linear Model)     :   0.0664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1911
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5661
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2696 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+005
      Log Koc:  5.095 

 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 = 2.601 (BCF = 399.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+008  hours   (5.824E+006 days)
    Half-Life from Model Lake : 1.525E+009  hours   (6.353E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       8.14e-005       4.91         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.86            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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