ChemSpider 2D Image | Methyl 5-Acetylsalicylate | C10H10O4

Methyl 5-Acetylsalicylate

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID77058

More details:

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

16475-90-4 [RN]
240-532-2 [EINECS]
5-Acétyl-2-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[1-oxoethyl]-2-hydroxy-, methyl ester
Benzoic acid, 5-acetyl-2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 5-acethylsalicylate
Methyl 5-acetyl-2-hydroxybenzoate [ACD/IUPAC Name]
Methyl 5-Acetylsalicylate
Methyl-5-acetylsalicylat [German] [ACD/IUPAC Name]
[16475-90-4] [RN]
More...

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

MFCD00040924 [DBID]
390208_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 85433 [DBID]
NSC67867 [DBID]
ZINC00157882 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 345.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 138.0±17.2 °C
Index of Refraction: 1.548
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.78
ACD/KOC (pH 5.5): 431.93
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 26.60
ACD/KOC (pH 7.4): 340.06
Polar Surface Area: 64 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 157.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000294 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):  1994
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-009  atm-m3/mole
   Group Method:   4.55E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -6.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9519
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9441  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6856
   Biowin6 (MITI Non-Linear Model):   0.7478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2513
 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):  0.0392 Pa (0.000294 mm Hg)
  Log Koa (Koawin est  ): 8.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-005 
       Octanol/air (Koa) model:  0.000138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00276 
       Mackay model           :  0.00609 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2203 E-12 cm3/molecule-sec
      Half-Life =     1.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.79
      Log Koc:  1.554 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.279E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.195  days   
  Kb Half-Life at pH 7:     351.951  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.219 (BCF = 1.655)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.854E+004  hours   (4106 days)
    Half-Life from Model Lake : 1.075E+006  hours   (4.479E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.142           25.1         1000       
   Water     20.7            360          1000       
   Soil      79              720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 704 hr

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