ChemSpider 2D Image | 2-Acetoxybenzoate | C9H7O4

2-Acetoxybenzoate

  • Molecular FormulaC9H7O4
  • Average mass179.150 Da
  • Monoisotopic mass179.034988 Da
  • ChemSpider ID2678004
  • Charge - Charge


More details:






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

2-(acetyloxy)benzoate anion
2-Acetoxybenzoat [German] [ACD/IUPAC Name]
2-Acetoxybenzoate [ACD/IUPAC Name]
2-Acétoxybenzoate [French] [ACD/IUPAC Name]
acetylsalicylate anion
Benzoic acid, 2-(acetyloxy)-, ion(1-) [ACD/Index Name]

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

CHEBI:13719 [DBID]
ZINC00000053 [DBID]

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

Density:
Boiling Point: 321.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 131.2±16.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13
    Log Kow (Exper. database match) =  1.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-005  (Modified Grain method)
    MP  (exp database):  135 deg C
    VP  (exp database):  2.52E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000309 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):  5295
       log Kow used: 1.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11196 mg/L
    Wat Sol (Exper. database match) =  4600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.30E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (exp database)
  Log Kaw used:  -7.275  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0128
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9301
   Biowin6 (MITI Non-Linear Model):   0.9379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8122
 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):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 8.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  7.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3068 E-12 cm3/molecule-sec
      Half-Life =     8.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.19 (expkow database)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.045E+005  hours   (2.519E+004 days)
    Half-Life from Model Lake : 6.595E+006  hours   (2.748E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0285          196          1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr




                    

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