ChemSpider 2D Image | DV5850000 | C12H10O

DV5850000

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID13846658

More details:



Featured data source



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

[1,1'-Biphenyl]-4-ol [ACD/Index Name]
202-179-2 [EINECS]
4-Biphenylol [ACD/IUPAC Name]
4-Biphenylol [German] [ACD/IUPAC Name]
4-Biphénylol [French] [ACD/IUPAC Name]
4-Phenylphenol
92-69-3 [RN]
Biphenyl-4-ol
DV5850000
QR DR [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50LH4BZ6MD [DBID]
MFCD00002347 [DBID]
. [DBID]
134341_ALDRICH [DBID]
34068_RIEDEL [DBID]
424625_ALDRICH [DBID]
45529_RIEDEL [DBID]
506842_SUPELCO [DBID]
54890_FLUKA [DBID]
54900_FLUKA [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light tan solid (odour threshold detection limit 0.7 ppm) OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases, halogens.Combustible. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 150 mg kg-1, ORL-RAT LD50 > 5000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3949
    • Safety:

      26-37-57 Alfa Aesar A10817
      36/37/38-51/53 Alfa Aesar A10817
      9 Alfa Aesar A10817
      GHS07 Biosynth W-100277
      H315; H319; H335 Biosynth W-100277
      H315-H319-H335-H411 Alfa Aesar A10817
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth W-100277
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10817
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10817
      Warning Biosynth W-100277
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10817
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10817
    • Chemical Class:

      A member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4. ChEBI CHEBI:34422, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34422
  • Gas Chromatography
    • Retention Index (Kovats):

      1588 (estimated with error: 70) NIST Spectra mainlib_113305, replib_155941, replib_283575, replib_6609, replib_229741
      1683 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 197 C; CAS no: 92693; 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 (Lee):

      291.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 92693; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1723 (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: 92693; 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):

      1745.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 92693; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      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: 92693; 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
      1708 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 92693; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1713 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 80 C; End T: 300 C; End time: 0 min; Start time: 3 min; CAS no: 92693; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Data type: Linear RI; Authors: Climent, M.J.; Miranda, M.A., Gas chromatographic - mass spectrometric study of photodegradation of carbamate pesticides, J. Chromatogr. A, 738, 1996, 225-231.) 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: 306.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 165.6±0.0 °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: 3.20
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.15
ACD/KOC (pH 5.5): 1203.22
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.62
ACD/KOC (pH 7.4): 1198.73
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) =  3.20
       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):  1.73E-005  (Modified Grain method)
    MP  (exp database):  166 deg C
    BP  (exp database):  305 deg C
    Subcooled liquid VP: 0.00049 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):  431.6
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  56.2 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.87 mg/L
    Wat Sol (Exper. database match) =  56.20
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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]:  8.977E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -5.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.955
      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):  0.0653 Pa (0.00049 mm Hg)
  Log Koa (Koawin est  ): 8.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-005 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3363 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00266 (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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (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:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.434           9.39         1000       
   Water     20.8            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.509           3.24e+003    0          
     Persistence Time: 579 hr




                    

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