ChemSpider 2D Image | 3,3',4',5,5'-Pentachloro-4-biphenylol | C12H5Cl5O

3,3',4',5,5'-Pentachloro-4-biphenylol

  • Molecular FormulaC12H5Cl5O
  • Average mass342.432 Da
  • Monoisotopic mass339.878296 Da
  • ChemSpider ID111606

More details:






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

(1,1'-Biphenyl)-4-ol 3,3',4',5,5'-pentachloro-
[1,1'-Biphenyl]-4-ol, 3,3',4',5,5'-pentachloro- [ACD/Index Name]
3,3',4',5,5'-Pentachlor-4-biphenylol [German] [ACD/IUPAC Name]
3,3',4',5,5'-Pentachloro-4-biphenylol [ACD/IUPAC Name]
3,3',4',5,5'-Pentachloro-4-biphénylol [French] [ACD/IUPAC Name]
3,3',4',5,5'-Pentachlorobiphenyl-4-ol
130689-92-8 [RN]
3,3',4',5,5'-Pentachloro-[1,1'-biphenyl]-4-ol
4'-Hydroxy-3,4,5,3',5'-pencb
4'-hydroxy-3,4,5,3',5'-pentachlorobiphenyl

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

Density: 1.6±0.1 g/cm3
Boiling Point: 413.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 203.7±27.3 °C
Index of Refraction: 1.645
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 16761.85
ACD/KOC (pH 5.5): 34240.17
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 928.19
ACD/KOC (pH 7.4): 1896.06
Polar Surface Area: 20 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 212.9±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-008  (Modified Grain method)
    Subcooled liquid VP: 7.92E-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):  0.07366
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-009  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -6.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2118
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4658  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5667  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1787
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4763
 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):  0.000106 Pa (7.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7552 E-12 cm3/molecule-sec
      Half-Life =    14.163 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+005
      Log Koc:  5.088 

 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 = 3.904 (BCF = 8025)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.63E+004  hours   (1929 days)
    Half-Life from Model Lake : 5.053E+005  hours   (2.105E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0325          340          1000       
   Water     0.835           4.32e+003    1000       
   Soil      53.9            8.64e+003    1000       
   Sediment  45.2            3.89e+004    0          
     Persistence Time: 1.35e+004 hr




                    

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