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ChemSpider 2D Image | Aspirin methyl ester | C10H10O4

Aspirin methyl ester

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID61759

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

Aspirin methyl ester
2-(Acetyloxy)benzoic acid methyl ester
209-450-4 [EINECS]
2-Acétoxybenzoate de méthyle [French] [ACD/IUPAC Name]
580-02-9 [RN]
7FX481V180
ACETYLSALICYLIC ACID METHYL ESTER
Benzoic acid, 2- (acetyloxy)-, methyl ester
Benzoic acid, 2-(acetyloxy)-, methyl ester [ACD/Index Name]
methyl 2-(acetyloxy)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-02356 [DBID]
NSC 403847 [DBID]
NSC403847 [DBID]
ZINC02560557 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 254.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 121.4±18.2 °C
Index of Refraction: 1.510
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.97
ACD/KOC (pH 5.5): 180.49
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.97
ACD/KOC (pH 7.4): 180.49
Polar Surface Area: 53 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 165.0±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) =  1.42
    Log Kow (Exper. database match) =  1.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0161  (Modified Grain method)
    MP  (exp database):  51.5 deg C
    BP  (exp database):  134-136 @ 9 mm Hg deg C
    Subcooled liquid VP: 0.0282 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):  2653
       log Kow used: 1.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5595.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (exp database)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0505  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8556
   Biowin6 (MITI Non-Linear Model):   0.9114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  3.76 Pa (0.0282 mm Hg)
  Log Koa (Koawin est  ): 6.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-007 
       Octanol/air (Koa) model:  4.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-005 
       Mackay model           :  6.38E-005 
       Octanol/air (Koa) model:  3.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9058 E-12 cm3/molecule-sec
      Half-Life =    11.808 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.68
      Log Koc:  1.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.346E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.961  days   
  Kb Half-Life at pH 7:      59.606  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.424 (BCF = 2.656)
       log Kow used: 1.46 (expkow database)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1953  hours   (81.39 days)
    Half-Life from Model Lake : 2.143E+004  hours   (892.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.84            283          1000       
   Water     34.1            360          1000       
   Soil      62              720          1000       
   Sediment  0.0793          3.24e+003    0          
     Persistence Time: 483 hr




                    

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