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ChemSpider 2D Image | (2-Hydroxyphenyl)oxidanyl | C6H5O2

(2-Hydroxyphenyl)oxidanyl

  • Molecular FormulaC6H5O2
  • Average mass109.103 Da
  • Monoisotopic mass109.028954 Da
  • ChemSpider ID13623450

More details:

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

(2-Hydroxyphenyl)oxidanyl [German] [ACD/IUPAC Name]
(2-Hydroxyphenyl)oxidanyl [ACD/IUPAC Name]
(2-Hydroxyphényl)oxydanyl [French] [ACD/IUPAC Name]
Phenoxy, 2-hydroxy- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.03
    Log Kow (Exper. database match) =  0.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00114  (Modified Grain method)
    MP  (exp database):  105 deg C
    BP  (exp database):  245 deg C
    VP  (exp database):  3.66E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0226 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):  7.323e+004
       log Kow used: 0.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.61e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1003e+005 mg/L
    Wat Sol (Exper. database match) =  461000.00
       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 :   5.83E-011  atm-m3/mole
   Group Method:   8.10E-011  atm-m3/mole
   Exper Database: 3.14E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (exp database)
  Log Kaw used:  -6.892  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9267
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.6909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6158
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.01 Pa (0.0226 mm Hg)
  Log Koa (Koawin est  ): 7.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-007 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-005 
       Mackay model           :  7.96E-005 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2235 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.78E-005 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (expkow database)

 Volatilization from Water:
    Henry LC:  3.14E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.957E+005  hours   (8152 days)
    Half-Life from Model Lake : 2.135E+006  hours   (8.894E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0582          2.47         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 538 hr

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