ChemSpider 2D Image | 2-Phenylphenol | C12H10O

2-Phenylphenol

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID13839012

More details:



Featured data source



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

[1,1'-Biphenyl]-2-ol [ACD/Index Name]
215-333-9 [EINECS]
2-Biphenylol [ACD/IUPAC Name]
2-Biphenylol [German] [ACD/IUPAC Name]
2-Biphénylol [French] [ACD/IUPAC Name]
2-hydroxybiphenyl
2-Hyroxybiphenyl
2-Phenylphenol [BSI] [ISO] [Wiki]
90-43-7 [RN]
Biphenyl-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45529_RIEDEL [DBID]
54890_FLUKA [DBID]
AI3-00062 [DBID]
BRN 0606907 [DBID]
C02499 [DBID]
c0269 [DBID]
Caswell No. 623AA [DBID]
CCRIS 1388 [DBID]
CHEBI:17043 [DBID]
DV5775000 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White to light purple crystals Food and Agriculture Organization of the United Nations 2-Phenylphenol
      white to light purple solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 2700 mg kg-1, ORL-MUS LD50 900 mg kg-1, IPR-MUS LD50 50 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-61 Alfa Aesar A10592
      36/37/38-50 Alfa Aesar A10592
      9 Alfa Aesar A10592
      GHS07; GHS09 Biosynth W-100332
      H315; H319; H335; H400 Biosynth W-100332
      H400-H302-H315-H319-H335 Alfa Aesar A10592
      Irritant/Store under Argon SynQuest 2601-1-X0, 60687
      P261; P273; P305+P351+P338 Biosynth W-100332
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10592
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10592
      Warning Biosynth W-100332
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10592
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10592
  • Gas Chromatography
    • Retention Index (Kovats):

      1588 (estimated with error: 70) NIST Spectra mainlib_113331, replib_378625, replib_6607, replib_156568, replib_334639
    • Retention Index (Lee):

      259.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90437; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1491 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 90437; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      1494 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 90437; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      1507.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 90437; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1466 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 90437; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1487 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 90437; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1507.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 90437; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1506 (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: 90437; 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
      1499.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 90437; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1487.6 (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: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 90437; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      1501.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 90437; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jain, A.; Smith, R.M.; Verma, K.K., Gas chromatographic determination of nitrite in water by pre-column formation of 2-phenylphenol with flame ionization detection, J. Chromatogr. A, 760, 1997, 319-325.) NIST Spectra nist ri
    • Retention Index (Linear):

      1456 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 90437; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri
      1507 (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: 90437; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 123.9±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: 2.94
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.67
ACD/KOC (pH 5.5): 1132.32
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.34
ACD/KOC (pH 7.4): 1129.49
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) =  3.09
       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):  0.000706  (Modified Grain method)
    MP  (exp database):  59 deg C
    BP  (exp database):  286 deg C
    VP  (exp database):  2.00E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00434 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  535.8
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  700 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.87 mg/L
    Wat Sol (Exper. database match) =  700.00
       Exper. Ref:  TOMLIN,C (1994)

 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
   Exper Database: 1.05E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.951E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -4.367  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.457
      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):  0.579 Pa (0.00434 mm Hg)
  Log Koa (Koawin est  ): 7.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-006 
       Octanol/air (Koa) model:  7.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  0.000562 

 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): 0.000301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 1.679 (BCF = 47.79)
       log Kow used: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      728.8  hours   (30.37 days)
    Half-Life from Model Lake :       8060  hours   (335.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.59  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.824           9.39         1000       
   Water     24.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.492           3.24e+003    0          
     Persistence Time: 470 hr




                    

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