ChemSpider 2D Image | 4-Phenoxyphenol | C12H10O2

4-Phenoxyphenol

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID12696

More details:






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

212-611-1 [EINECS]
4-Phenoxyphenol [ACD/IUPAC Name]
4-Phenoxyphenol [German] [ACD/IUPAC Name]
4-Phénoxyphénol [French] [ACD/IUPAC Name]
831-82-3 [RN]
hydroquinone monophenyl ether
MFCD00002331 [MDL number]
o-Phenylhydroquinone
Phenol, 4-phenoxy- [ACD/Index Name]
More...

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

D83R742GJR [DBID]
230669_ALDRICH [DBID]
77760_FLUKA [DBID]
AC-907/25014304 [DBID]
NSC 25027 [DBID]
NSC25027 [DBID]
UNII:D83R742GJR [DBID]
UNII-D83R742GJR [DBID]
ZINC00158246 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      beige crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      22-36/37/38 Alfa Aesar A18489
      26-36/37 Alfa Aesar A18489
      GHS07 Biosynth W-104150
      H302-H315-H319-H335 Alfa Aesar A18489
      H315; H319; H335 Biosynth W-104150
      Irritant SynQuest 2607-1-X8, 67894
      P261; P305+P351+P338 Biosynth W-104150
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18489
      Safety glasses, gloves. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A18489
      Warning Biosynth W-104150
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A18489
      Xi Abblis Chemicals AB1001902
  • Gas Chromatography
    • Retention Index (Kovats):

      1664 (estimated with error: 89) NIST Spectra mainlib_236479, replib_164568
    • Retention Index (Lee):

      294.3 (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: 831823; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 141.4±17.4 °C
Index of Refraction: 1.605
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.30
ACD/KOC (pH 5.5): 1015.04
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.06
ACD/KOC (pH 7.4): 1012.91
Polar Surface Area: 29 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 158.4±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) =  3.57
    Log Kow (Exper. database match) =  3.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-005  (Modified Grain method)
    MP  (exp database):  84 deg C
    Subcooled liquid VP: 0.000275 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):  268.8
       log Kow used: 3.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  711.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   3.46E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.836E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (exp database)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0347
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4916
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4541
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 9.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.0805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3877 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4160
      Log Koc:  3.619 

 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 = 1.879 (BCF = 75.77)
       log Kow used: 3.35 (expkow database)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.309E+004  hours   (962.2 days)
    Half-Life from Model Lake :  2.52E+005  hours   (1.05E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.303           6.69         1000       
   Water     20.4            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.669           3.24e+003    0          
     Persistence Time: 589 hr




                    

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