ChemSpider 2D Image | 2213 | C11H14O3

2213

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID6611

More details:






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

201-729-9 [EINECS]
2213
87-19-4 [RN]
Benzoic acid, 2-hydroxy-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl salicylate [ACD/IUPAC Name]
Isobutylsalicylat [German] [ACD/IUPAC Name]
Salicylate d'isobutyle [French] [ACD/IUPAC Name]
VO4320000
[87-19-4]
2-hydroxybenzoic acid isobutyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00020035 [DBID]
S122C080GX [DBID]
AI3-24370 [DBID]
BRN 2615955 [DBID]
CCRIS 4693 [DBID]
FEMA No. 2213 [DBID]
NSC 62140 [DBID]
NSC62140 [DBID]
UNII:S122C080GX [DBID]
UNII-S122C080GX [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with a somewhat harsh, floral, herbaceous odour Food and Agriculture Organization of the United Nations Isobutyl 2-hydroxybenzoate
      Not Available Novochemy [NC-21217]
    • Safety:

      20/21/22 Novochemy [NC-21217]
      20/21/36/37/39 Novochemy [NC-21217]
      GHS07; GHS09 Novochemy [NC-21217]
      H332; H403 Novochemy [NC-21217]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-21217]
      Warning Novochemy [NC-21217]
      Xn Novochemy [NC-21217]
  • Gas Chromatography
    • Retention Index (Kovats):

      1515 (estimated with error: 89) NIST Spectra mainlib_375435, replib_228718, replib_163759
    • Retention Index (Normal Alkane):

      1410 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87194; 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
      1398 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 87194; Active phase: DB-1; Data type: Normal alkane RI; Authors: Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 31, 1983, 1167-1170.) NIST Spectra nist ri
      1896 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 87194; 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
      1914.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 7 min; Start time: 3 min; CAS no: 87194; Active phase: EC-WAX; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raguso, R.A.; Levin, R.A.; Foose, S.E.; Holmberg, M.W.; McDade, L.A., Fragrance chemistry, nocturnal rhythms and pollination "syndromes" in Nicotiana, Phytochemistry, 63, 2003, 265-284.) NIST Spectra nist ri
      1924 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 87194; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
    • Retention Index (Linear):

      1442 (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: 87194; 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: 263.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 103.4±12.6 °C
Index of Refraction: 1.524
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.95
ACD/KOC (pH 5.5): 2354.66
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 303.03
ACD/KOC (pH 7.4): 1976.81
Polar Surface Area: 47 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 175.7±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00601  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.9 deg C
    BP  (exp database):  261 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.83
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.68 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 :   1.06E-005  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9451
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5747
   Biowin6 (MITI Non-Linear Model):   0.6687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4079
 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):  0.803 Pa (0.00602 mm Hg)
  Log Koa (Koawin est  ): 7.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-006 
       Octanol/air (Koa) model:  5.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000135 
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  0.000453 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4725 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  674.1
      Log Koc:  2.829 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.383 (BCF = 241.3)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       78.4  hours   (3.267 days)
    Half-Life from Model Lake :      972.1  hours   (40.51 days)

 Removal In Wastewater Treatment:
    Total removal:              30.40  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.68  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            16.6         1000       
   Water     23.1            360          1000       
   Soil      72.6            720          1000       
   Sediment  2.94            3.24e+003    0          
     Persistence Time: 478 hr




                    

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