ChemSpider 2D Image | SL6250000 | C15H12Cl4O2

SL6250000

  • Molecular FormulaC15H12Cl4O2
  • Average mass366.067 Da
  • Monoisotopic mass363.959137 Da
  • ChemSpider ID6367

More details:






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

2,2',6,6'-Tetrachlorobisphenol A
2,2',6,6'-Tetrachloro-4,4'-isopropylidenediphenol
201-237-4 [EINECS]
4,4'- (1-Methylethylidene)bis(2,6-dichlorophenol)
4,4'-(2,2-Propandiyl)bis(2,6-dichlorphenol) [German] [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis(2,6-dichlorophenol) [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis(2,6-dichlorophénol) [French] [ACD/IUPAC Name]
4,4'-Isopropylidenebis(2,6-dichlorophenol)
4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
79-95-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FO0P9ET4BN [DBID]
AI3-25181 [DBID]
BRN 2059573 [DBID]
C14528 [DBID]
HSDB 2921 [DBID]
NSC 18248 [DBID]
NSC18248 [DBID]
NSC67465 [DBID]
UNII:FO0P9ET4BN [DBID]
UNII-FO0P9ET4BN [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 401.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 196.8±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13057.01
ACD/KOC (pH 5.5): 30733.21
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12256.54
ACD/KOC (pH 7.4): 28849.09
Polar Surface Area: 40 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 247.4±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-009  (Modified Grain method)
    MP  (exp database):  134-136 deg C
    Subcooled liquid VP: 3.58E-008 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):  0.09158
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1087
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4644  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5842  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1225
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4867
 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):  4.77E-006 Pa (3.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.628 
       Octanol/air (Koa) model:  3.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5415 E-12 cm3/molecule-sec
      Half-Life =     3.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.618E+005
      Log Koc:  5.750 

 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 = 3.690 (BCF = 4900)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.059E+008  hours   (1.691E+007 days)
    Half-Life from Model Lake : 4.428E+009  hours   (1.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       2.6e-005        72.5         1000       
   Water     0.983           4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 1.36e+004 hr




                    

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