ChemSpider 2D Image | Trichlorobisphenol A | C15H13Cl3O2

Trichlorobisphenol A

  • Molecular FormulaC15H13Cl3O2
  • Average mass331.621 Da
  • Monoisotopic mass329.998108 Da
  • ChemSpider ID15189107

More details:

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

2-(3-chloro-4-hydroxyphenyl)-2-(3,5-dichloro-4-hydroxyphenyl)propane
2,6-Dichlor-4-[2-(3-chlor-4-hydroxyphenyl)-2-propanyl]phenol [German] [ACD/IUPAC Name]
2,6-Dichloro-4-[2-(3-chloro-4-hydroxyphenyl)-2-propanyl]phenol [ACD/IUPAC Name]
2,6-Dichloro-4-[2-(3-chloro-4-hydroxyphényl)-2-propanyl]phénol [French] [ACD/IUPAC Name]
2,6-dichloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol
40346-55-2 [RN]
Phenol, 2,6-dichloro-4-[1-(3-chloro-4-hydroxyphenyl)-1-methylethyl]- [ACD/Index Name]
Trichlorobisphenol A
2,2',6-Trichloro bisphenol A
2,6-Dichloro-4-[1-(3-chloro-4-hydroxyphenyl)-1-methylethyl]phenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 400.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 195.9±27.3 °C
Index of Refraction: 1.621
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4806.58
ACD/KOC (pH 5.5): 15031.34
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4648.35
ACD/KOC (pH 7.4): 14536.52
Polar Surface Area: 40 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 235.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.5249
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -9.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0901
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0180
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1798
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 15.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7515 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.398E+005
      Log Koc:  5.531 

 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 = 3.194 (BCF = 1563)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+008  hours   (1.191E+007 days)
    Half-Life from Model Lake : 3.118E+009  hours   (1.299E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       4.31e-005       18.7         1000       
   Water     1.82            4.32e+003    1000       
   Soil      69              8.64e+003    1000       
   Sediment  29.2            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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