octisalate C15H22O3 structure – Flashcards

Flashcard maker : Ann Ricker

Molecular Formula C15H22O3
Average mass 250.333 Da
Density 1.0±0.1 g/cm3
Boiling Point 331.5±15.0 °C at 760 mmHg
Flash Point 127.7±13.2 °C
Molar Refractivity 72.3±0.3 cm3
Polarizability 28.7±0.5 10-24cm3
Surface Tension 38.8±3.0 dyne/cm
Molar Volume 241.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      189 °C Oxford University Chemical Safety Data (No longer updated) More details
      189-190 °C / 21 mm (342.2449-343.5465 °C / 760 mmHg)
      LabNetwork LN00573472
    • Experimental Flash Point:

      113 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Gravity:

      1.02 g/l Fluorochem 241184
    • Experimental Solubility:

      10 mM in H2O MedChem Express http://www.medchemexpress.com/Efloxate.html, HY-B0929
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Others TargetMol T0027
    • Bio Activity:

      Octisalate is an organic compound used as an ingredient in sunscreens and cosmetics to absorb the full range of UVB rays from the sun. MedChem Express http://www.medchemexpress.com/Efloxate.html, HY-B0929
      Others MedChem Express HY-B0929
      Others TargetMol T0027
  • Gas Chromatography
    • Retention Index (Kovats):

      1913 (estimated with error: 89) NIST Spectra mainlib_237295
    • Retention Index (Normal Alkane):

      1769 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 118605; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 127.7±13.2 °C
Index of Refraction: 1.510
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7064.11
ACD/KOC (pH 5.5): 19790.48
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 5966.62
ACD/KOC (pH 7.4): 16715.81
Polar Surface Area: 47 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 241.7±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) = 5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 344.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 108.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.13E-006 (Modified Grain method)
 BP (exp database): 189-190 @ 21 mm Hg deg C
 Subcooled liquid VP: 4.75E-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): 0.7171
 log Kow used: 5.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.30E-005 atm-m3/mole
 Group Method: 2.87E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.275E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.97 (KowWin est)
 Log Kaw used: -2.870 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.840
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0268
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1409 (weeks )
 Biowin4 (Primary Survey Model) : 4.0243 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6054
 Biowin6 (MITI Non-Linear Model): 0.6900
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1942
 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): 0.00633 Pa (4.75E-005 mm Hg)
 Log Koa (Koawin est ): 8.840
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000474 
 Octanol/air (Koa) model: 0.00017 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0168 
 Mackay model : 0.0365 
 Octanol/air (Koa) model: 0.0134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.8201 E-12 cm3/molecule-sec
 Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.882 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8562
 Log Koc: 3.933 

 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 = 3.895 (BCF = 7856)
 log Kow used: 5.97 (estimated)

 Volatilization from Water:
 Henry LC: 3.3E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 29.69 hours (1.237 days)
 Half-Life from Model Lake : 456.5 hours (19.02 days)

 Removal In Wastewater Treatment:
 Total removal: 92.03 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.22 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.538 11.8 1000 
 Water 7.7 360 1000 
 Soil 38 720 1000 
 Sediment 53.8 3.24e+003 0 
 Persistence Time: 919 hr


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