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Search term: HFHFGHLXUCOHLN-UHFFFAOYAV (Found by InChIKey (full match))

ChemSpider 2D Image | I9OW1NLY9R | C6H5FO

I9OW1NLY9R

  • Molecular FormulaC6H5FO
  • Average mass112.102 Da
  • Monoisotopic mass112.032440 Da
  • ChemSpider ID9326

More details:






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

1-Fluoro-2-hydroxybenzene
206-681-2 [EINECS]
2-Fluorbenzolol [German]
2-Fluorophenol [ACD/IUPAC Name]
2-Fluorophénol [French] [ACD/IUPAC Name]
2-Fluorphenol [German] [ACD/IUPAC Name]
367-12-4 [RN]
I9OW1NLY9R
o-Fluorophenol
More...

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

442350_SUPELCO [DBID]
47260_FLUKA [DBID]
BRN 1905112 [DBID]
CCRIS 1226 [DBID]
CCRIS 4693 [DBID]
F12804_ALDRICH [DBID]
MFCD00002155 [DBID]
NSC 10294 [DBID]
NSC10294 [DBID]
ZINC00164476 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-30024]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPR-MUS LD50 537 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-21/22-34 Alfa Aesar A14979
      20/21/22 Novochemy [NC-30024]
      20/21/36/37/39 Novochemy [NC-30024]
      26-36/37/39-45 Alfa Aesar A14979
      3 Alfa Aesar A14979
      Danger Alfa Aesar A14979
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A14979
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A14979
      Flammable/Harmful SynQuest 17853, 2601-3-02
      Flammable/Harmful/Store under Argon SynQuest 2601-3-02
      GHS02; GHS07 Biosynth W-106596
      GHS07; GHS09 Novochemy [NC-30024]
      H226; H302; H312; H332 Biosynth W-106596
      H314-H226-H302-H312 Alfa Aesar A14979
      H332; H403 Novochemy [NC-30024]
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14979
      P280 Biosynth W-106596
      P309+P311; P211; P242 Novochemy [NC-30024]
      R52/53 Novochemy [NC-30024]
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-106596
      Warning Novochemy [NC-30024]
  • Gas Chromatography
    • Retention Index (Kovats):

      876 (estimated with error: 89) NIST Spectra mainlib_230436, replib_1681
    • Retention Index (Lee):

      128 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 367124; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      856 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 367124; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      888.8 (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: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 367124; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) 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: 151.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.55
ACD/KOC (pH 5.5): 212.83
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 11.98
ACD/KOC (pH 7.4): 203.06
Polar Surface Area: 20 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 92.1±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) =  1.71
    Log Kow (Exper. database match) =  1.71
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16.1 deg C
    BP  (exp database):  151.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.41e+004
       log Kow used: 1.71 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-007  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
   Exper Database: 3.22E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (exp database)
  Log Kaw used:  -3.881  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0000
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4931
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  288 Pa (2.16 mm Hg)
  Log Koa (Koawin est  ): 5.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-008 
       Octanol/air (Koa) model:  9.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-007 
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  7.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3892 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 0.617 (BCF = 4.137)
       log Kow used: 1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      193.6  hours   (8.066 days)
    Half-Life from Model Lake :       2201  hours   (91.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            22.5         1000       
   Water     36.9            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 714 hr




                    

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