UNII:X3FZE77O60 C11H16O structure Flashcard

C11H16O structure
Molecular FormulaC11H16O
Average mass164.244 Da
Density1.0±0.1 g/cm3
Boiling Point245.2±8.0 °C at 760 mmHg
Flash Point110.7±8.9 °C
Molar Refractivity51.2±0.3 cm3
Polarizability20.3±0.5 10-24cm3
Surface Tension36.7±3.0 dyne/cm
Molar Volume170.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      137 deg C / 2 mm (361.473 °C / 760 mmHg)
      Alfa Aesar
      100-103 °C MolMall
      137 °C / 2 mm (361.473 °C / 760 mmHg)
      Alfa Aesar L04646
      100-103 °C MolMall 100952
    • Experimental Gravity:

      0.96 g/mL Alfa Aesar L04646
    • Experimental Refraction Index:

      1.508 Alfa Aesar L04646
  • Miscellaneous
    • Safety:

      24/25 Alfa Aesar L04646
      CAUTION: May irritate eyes, respiratory tract Alfa Aesar L04646
    • Target Organs:

      Lipid TargetMol T0857
    • Bio Activity:

      CES1 TargetMol T0857
      Metabolism TargetMol T0857
  • Gas Chromatography
    • Retention Index (Kovats):

      1354 (estimated with error: 41) NIST Spectra mainlib_164015, replib_234370
    • Retention Index (Linear):

      1321 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 583039; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      2436 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 583039; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 44, 1996, 3913-3918.) 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: 245.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 110.7±8.9 °C
Index of Refraction: 1.515
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.91
ACD/KOC (pH 5.5): 742.53
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.91
ACD/KOC (pH 7.4): 742.53
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 170.0±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) = 2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 26.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00151 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 123.5 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 620.1
 log Kow used: 2.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 585.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.75E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.263E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.97 (KowWin est)
 Log Kaw used: -4.559 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.529
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0646
 Biowin2 (Non-Linear Model) : 0.9957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3165 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0142 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5646
 Biowin6 (MITI Non-Linear Model): 0.7230
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4236
 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): 0.203 Pa (0.00152 mm Hg)
 Log Koa (Koawin est ): 7.529
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-005 
 Octanol/air (Koa) model: 8.3E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000534 
 Mackay model : 0.00118 
 Octanol/air (Koa) model: 0.000663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.2598 E-12 cm3/molecule-sec
 Half-Life = 0.620 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.436 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 162.5
 Log Koc: 2.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.934 (BCF = 8.593)
 log Kow used: 2.97 (estimated)

 Volatilization from Water:
 Henry LC: 6.75E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1113 hours (46.37 days)
 Half-Life from Model Lake : 1.225E+004 hours (510.4 days)

 Removal In Wastewater Treatment:
 Total removal: 5.48 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.32 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 1.87 14.9 1000 
 Water 26.9 208 1000 
 Soil 70.9 416 1000 
 Sediment 0.324 1.87e+003 0 
 Persistence Time: 294 hr


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