ChemSpider 2D Image | Guacetisal | C16H14O5

Guacetisal

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID61994

More details:






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

2-(Acetyloxy)benzoic Acid 2-Methoxyphenyl Ester
259-663-1 [EINECS]
2-Acétoxybenzoate de 2-méthoxyphényle [French] [ACD/IUPAC Name]
2-methoxyphenyl 2-(acetyloxy)benzoate
2-Methoxyphenyl 2-acetoxybenzoate [ACD/IUPAC Name]
2-Methoxyphenyl-2-acetoxybenzoat [German] [ACD/IUPAC Name]
4512
55482-89-8 [RN]
Aspirin guaiacol ester
Benzoic acid, 2-(acetyloxy)-, 2-methoxyphenyl ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 463.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 207.2±24.6 °C
Index of Refraction: 1.561
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.64
ACD/KOC (pH 5.5): 1075.32
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.64
ACD/KOC (pH 7.4): 1075.32
Polar Surface Area: 62 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 234.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-005  (Modified Grain method)
    Subcooled liquid VP: 5.9E-005 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):  69.75
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -6.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0915
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8097
   Biowin6 (MITI Non-Linear Model):   0.8140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4352
 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):  0.00787 Pa (5.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  0.000345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.0269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4999 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  549.5
      Log Koc:  2.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.714E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.681  days   
  Kb Half-Life at pH 7:      46.805  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.396 (BCF = 24.91)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+005  hours   (4521 days)
    Half-Life from Model Lake : 1.184E+006  hours   (4.933E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.144           13.9         1000       
   Water     18.7            360          1000       
   Soil      81              720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 708 hr




                    

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