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Search term: InChI=1S/C7H7O2/c8-9-6-7-4-2-1-3-5-7/h1-5H,6H2 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | Benzyldioxidanyl | C7H7O2

Benzyldioxidanyl

  • Molecular FormulaC7H7O2
  • Average mass123.129 Da
  • Monoisotopic mass123.044601 Da
  • ChemSpider ID4954435

More details:






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

Benzyldioxidanyl [ACD/IUPAC Name]
Benzyldioxidanyl [German] [ACD/IUPAC Name]
Benzyldioxydanyl [French] [ACD/IUPAC Name]
Methyldioxy, phenyl- [ACD/Index Name]
Phenylmethyldioxy
4399-88-6 [RN]

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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.184  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7754
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  386.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.876E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -4.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.3585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  22.7 Pa (0.17 mm Hg)
  Log Koa (Koawin est  ): 5.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  2.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-006 
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  1.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7791 E-12 cm3/molecule-sec
      Half-Life =     1.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 0.289 (BCF = 1.944)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1185  hours   (49.38 days)
    Half-Life from Model Lake : 1.302E+004  hours   (542.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            26.3         1000       
   Water     39.2            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 402 hr




                    

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