ChemSpider 2D Image | 3-Biphenylol | C12H10O

3-Biphenylol

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID10903

More details:






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

(1,1'-Biphenyl)-3-ol
[1,1'-Biphenyl]-3-ol [ACD/Index Name]
3-Biphenylol [ACD/IUPAC Name]
3-Biphenylol [German] [ACD/IUPAC Name]
3-Biphénylol [French] [ACD/IUPAC Name]
3-Biphenylol (8CI)
3-Hydroxybiphenyl
3-HYDROXY-BIPHENYL
3-phenylphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002294 [DBID]
ZU11X47H4O [DBID]
262250_ALDRICH [DBID]
45529_RIEDEL [DBID]
54890_FLUKA [DBID]
54895_FLUKA [DBID]
AI3-00062 [DBID]
BRN 0606907 [DBID]
C02499 [DBID]
c0269 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1588 (estimated with error: 70) NIST Spectra mainlib_229727, replib_113325, replib_6608
      1677 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 197 C; CAS no: 580518; Active phase: OV-101; Carrier gas: N2; Substrate: Chromaton N Super (0,125-0,16 mm); Data type: Kovats RI; Authors: Dufek, P.; Pacakova, V.; Zivny, K., Gas chromatographic behaviour of mono- and dihydroxybiphenyls on various silicone phases, J. Chromatogr., 211, 1981, 150-154.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1704 (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: 580518; 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
    • Retention Index (Linear):

      1717.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 580518; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 162.1±13.9 °C
Index of Refraction: 1.605
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.54
ACD/KOC (pH 5.5): 1211.67
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.90
ACD/KOC (pH 7.4): 1206.22
Polar Surface Area: 20 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 153.1±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) =  3.28
    Log Kow (Exper. database match) =  3.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-005  (Modified Grain method)
    MP  (exp database):  78 deg C
    BP  (exp database):  > 300 deg C
    Subcooled liquid VP: 0.000239 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):  406.8
       log Kow used: 3.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-008  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.135E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (exp database)
  Log Kaw used:  -5.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9104
   Biowin2 (Non-Linear Model)     :   0.9644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9014  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3439
   Biowin6 (MITI Non-Linear Model):   0.3061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 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):  0.0319 Pa (0.000239 mm Hg)
  Log Koa (Koawin est  ): 8.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-005 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00339 
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4249 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 1.787 (BCF = 61.25)
       log Kow used: 3.23 (expkow database)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.461E+004  hours   (608.6 days)
    Half-Life from Model Lake : 1.595E+005  hours   (6644 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.28            4.18         1000       
   Water     22.3            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.578           3.24e+003    0          
     Persistence Time: 530 hr




                    

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