ChemSpider 2D Image | 2,5-dichloro-4'-biphenylol | C12H8Cl2O

2,5-dichloro-4'-biphenylol

  • Molecular FormulaC12H8Cl2O
  • Average mass239.097 Da
  • Monoisotopic mass237.995224 Da
  • ChemSpider ID82756

More details:

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

(1,1'-Biphenyl)-4-ol, 2',5'-dichloro-
[1,1'-Biphenyl]-4-ol, 2',5'-dichloro- [ACD/Index Name]
2',5'-Dichlor-4-biphenylol [German] [ACD/IUPAC Name]
2',5'-Dichloro-(1,1'-biphenyl)-4-ol
2',5'-Dichloro[1,1'-biphenyl]-4-ol
2,5-dichloro-4'-biphenylol
2',5'-Dichloro-4-biphenylol [ACD/IUPAC Name]
2',5'-Dichloro-4-biphénylol [French] [ACD/IUPAC Name]
2',5'-Dichlorobiphenyl-4-ol
53905-28-5 [RN]
More...

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

57V0Q05TMH [DBID]
C14193 [DBID]
UNII:57V0Q05TMH [DBID]
UNII-57V0Q05TMH [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1948 (estimated with error: 89) NIST Spectra mainlib_43799, replib_77813

    • Retention Index (Normal Alkane):

      1957 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 53905285; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 347.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 135.8±17.7 °C
Index of Refraction: 1.624
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1484.27
ACD/KOC (pH 5.5): 6482.55
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1463.79
ACD/KOC (pH 7.4): 6393.07
Polar Surface Area: 20 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 177.0±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 2.33E-005 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):  13.02
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-008  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -6.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3847
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1349
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5557
 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):  0.00311 Pa (2.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000966 
       Octanol/air (Koa) model:  0.00946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0337 
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  0.431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8833 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.711E+004
      Log Koc:  4.433 

 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 = 2.816 (BCF = 654.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.389E+004  hours   (995.4 days)
    Half-Life from Model Lake : 2.607E+005  hours   (1.086E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.172           17.2         1000       
   Water     11.4            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  10              8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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