ChemSpider 2D Image | Salsalate | C14H10O5

Salsalate

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID4977

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Featured data source



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

2-[(2-Hydroxybenzoyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
2-[(2-Hydroxybenzoyl)oxy]benzoic acid [ACD/IUPAC Name]
2-{[(2-hydroxyphenyl)carbonyl]oxy}benzoic acid
209-027-4 [EINECS]
3267
552-94-3 [RN]
Acide 2-[(2-hydroxybenzoyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 2-carboxyphenyl ester [ACD/Index Name]
Disalicylic acid
Salicylic Acid Bimolecular Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS124744 [DBID]
AIDS-124744 [DBID]
BRN 2590908 [DBID]
D00428 [DBID]
KBio2_002563 [DBID]
KBio2_005131 [DBID]
KBio2_007699 [DBID]
KBio3_001165 [DBID]
KBioGR_001500 [DBID]
KBioSS_002572 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 188.0±16.7 °C
Index of Refraction: 1.646
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 7.58
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 84 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 183.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    MP  (exp database):  147 deg C
    Subcooled liquid VP: 3.65E-007 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):  109.5
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.547E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0915
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7946
   Biowin6 (MITI Non-Linear Model):   0.8040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5908
 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):  4.87E-005 Pa (3.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.69 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7855 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.9
      Log Koc:  2.398 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+007  hours   (1.16E+006 days)
    Half-Life from Model Lake : 3.037E+008  hours   (1.265E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00136         8.08         1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.546           3.24e+003    0          
     Persistence Time: 781 hr




                    

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