Phenyl salicylate C13H10O3 structure

C13H10O3 structure
Molecular Formula C13H10O3
Average mass 214.217 Da
Density 1.3±0.1 g/cm3
Boiling Point 306.6±0.0 °C at 760 mmHg
Flash Point 137.3±13.2 °C
Molar Refractivity 59.8±0.3 cm3
Polarizability 23.7±0.5 10-24cm3
Surface Tension 51.9±3.0 dyne/cm
Molar Volume 171.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar B20686
      36/37/38 Alfa Aesar B20686
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20686
      GHS07 Biosynth J-200110
      H315; H319; H335 Biosynth J-200110
      H315-H319-H335 Alfa Aesar B20686
      Irritant/Light Sensitive/Store under Argon SynQuest 2629-1-Y1, 60711
      P261; P305+P351+P338 Biosynth J-200110
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20686
      Warning Alfa Aesar B20686
      Warning Biosynth J-200110
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B20686
  • Gas Chromatography
    • Retention Index (Kovats):

      1855 (estimated with error: 89) NIST Spectra mainlib_229426, replib_69548, replib_290634, replib_335137
    • Retention Index (Normal Alkane):

      1655 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 118558; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1650 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 118558; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 9(2), 1975, 69-74., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 118558; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 118558; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1660 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 118558; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1702 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 118558; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      1650 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 118558; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 306.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 137.3±13.2 °C
Index of Refraction: 1.615
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.50
ACD/KOC (pH 5.5): 2555.98
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.92
ACD/KOC (pH 7.4): 2438.59
Polar Surface Area: 47 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 171.3±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) = 3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 107.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.63E-006 (Modified Grain method)
 MP (exp database): 130.5 deg C
 BP (exp database): 173 @ 12 mm Hg deg C
 Subcooled liquid VP: 5.27E-005 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): 76.7
 log Kow used: 3.82 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 150 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 75.69 mg/L
 Wat Sol (Exper. database match) = 150.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.68E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.702E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.82 (KowWin est)
 Log Kaw used: -4.163 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.983
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0636
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9444 (weeks )
 Biowin4 (Primary Survey Model) : 3.8122 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5568
 Biowin6 (MITI Non-Linear Model): 0.5884
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4480
 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): 0.00703 Pa (5.27E-005 mm Hg)
 Log Koa (Koawin est ): 7.983
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000427 
 Octanol/air (Koa) model: 2.36E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0152 
 Mackay model : 0.033 
 Octanol/air (Koa) model: 0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.5318 E-12 cm3/molecule-sec
 Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.945 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2796
 Log Koc: 3.446 

 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 = 2.242 (BCF = 174.4)
 log Kow used: 3.82 (estimated)

 Volatilization from Water:
 Henry LC: 1.68E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 511.6 hours (21.32 days)
 Half-Life from Model Lake : 5703 hours (237.6 days)

 Removal In Wastewater Treatment:
 Total removal: 22.64 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 22.30 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.695 7.89 1000 
 Water 23.8 360 1000 
 Soil 73.5 720 1000 
 Sediment 2.05 3.24e+003 0 
 Persistence Time: 479 hr




 

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