ChemSpider 2D Image | Propyl salicylate | C10H12O3

Propyl salicylate

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID62310

More details:






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

210-145-3 [EINECS]
2-Hydroxy-benzoic acid propyl ester
607-90-9 [RN]
Benzoic acid, 2-hydroxy-, propyl ester [ACD/Index Name]
MFCD00045763 [MDL number]
Propyl o-hydroxybenzoate
Propyl salicylate [ACD/IUPAC Name]
Propylsalicylat [German] [ACD/IUPAC Name]
Salicylate de propyle [French] [ACD/IUPAC Name]
Salicylic acid, propyl ester
More...

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

8CP40IDZ6D [DBID]
AI3-23185 [DBID]
BAS 00293359 [DBID]
NSC 8221 [DBID]
NSC8221 [DBID]
UNII:8CP40IDZ6D [DBID]
UNII-8CP40IDZ6D [DBID]
ZINC01586489 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1480 (estimated with error: 89) NIST Spectra mainlib_374555, replib_265808, replib_285536, replib_229568
    • Retention Index (Normal Alkane):

      1357 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 607909; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1878 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 607909; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1385 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 607909; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 100.5±12.6 °C
Index of Refraction: 1.532
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.14
ACD/KOC (pH 5.5): 1685.00
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 192.97
ACD/KOC (pH 7.4): 1437.85
Polar Surface Area: 47 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 158.8±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) =  3.59
    Log Kow (Exper. database match) =  3.80
       Exper. Ref:  Korenman,YI & Danilov,VN (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0041  (Modified Grain method)
    MP  (exp database):  97 deg C
    BP  (exp database):  239 deg C
    Subcooled liquid VP: 0.0205 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):  118.8
       log Kow used: 3.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  424.53 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 :   8.01E-006  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.183E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (exp database)
  Log Kaw used:  -3.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7161
   Biowin6 (MITI Non-Linear Model):   0.8344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6793
 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):  2.73 Pa (0.0205 mm Hg)
  Log Koa (Koawin est  ): 7.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  4.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-005 
       Mackay model           :  8.78E-005 
       Octanol/air (Koa) model:  0.000378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0678 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.1
      Log Koc:  2.640 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.226 (BCF = 168.3)
       log Kow used: 3.80 (expkow database)

 Volatilization from Water:
    Henry LC:  8.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      99.49  hours   (4.146 days)
    Half-Life from Model Lake :       1198  hours   (49.91 days)

 Removal In Wastewater Treatment:
    Total removal:              22.15  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.54  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            18.2         1000       
   Water     23.6            360          1000       
   Soil      73              720          1000       
   Sediment  1.95            3.24e+003    0          
     Persistence Time: 475 hr




                    

Click to predict properties on the Chemicalize site






Advertisement