1-Phenylpentan-3-on C11H14O structure – Flashcards

Flashcard maker : David Dunn

Molecular Formula C11H14O
Average mass 162.228 Da
Density 1.0±0.1 g/cm3
Boiling Point 242.4±9.0 °C at 760 mmHg
Flash Point 102.7±7.3 °C
Molar Refractivity 49.7±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 34.2±3.0 dyne/cm
Molar Volume 168.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-34628]
    • Safety:

      20/21/22 Novochemy
      [NC-34628]
      20/21/36/37/39 Novochemy
      [NC-34628]
      GHS07; GHS09 Novochemy
      [NC-34628]
      H304; H332; H403 Novochemy
      [NC-34628]
      P309+P311; P211; P242 Novochemy
      [NC-34628]
      R22 Novochemy
      [NC-34628]
      Warning Novochemy
      [NC-34628]
  • Gas Chromatography
    • Retention Index (Kovats):

      1313 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 240 C; CAS no: 20795511; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J., Essential oil composition of Schizogyne glaberrima DC, a species endemic to the Canary Islands, Flavour Fragr. J., 17, 2002, 13-14.) 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: 242.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 102.7±7.3 °C
Index of Refraction: 1.501
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.24
ACD/KOC (pH 5.5): 408.84
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.24
ACD/KOC (pH 7.4): 408.84
Polar Surface Area: 17 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 168.9±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) = 2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0322 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 535.2
 log Kow used: 2.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 231.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.05E-006 atm-m3/mole
 Group Method: 1.65E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.284E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.45 (KowWin est)
 Log Kaw used: -3.540 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8599
 Biowin2 (Non-Linear Model) : 0.9327
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7653 (weeks )
 Biowin4 (Primary Survey Model) : 3.5278 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4319
 Biowin6 (MITI Non-Linear Model): 0.5075
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0358
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.17 Pa (0.0313 mm Hg)
 Log Koa (Koawin est ): 5.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.19E-007 
 Octanol/air (Koa) model: 2.4E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.6E-005 
 Mackay model : 5.75E-005 
 Octanol/air (Koa) model: 1.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.5802 E-12 cm3/molecule-sec
 Half-Life = 1.011 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.131 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.17E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 297.5
 Log Koc: 2.473 

 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 = 1.190 (BCF = 15.5)
 log Kow used: 2.46 (estimated)

 Volatilization from Water:
 Henry LC: 1.65E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 453.3 hours (18.89 days)
 Half-Life from Model Lake : 5051 hours (210.5 days)

 Removal In Wastewater Treatment:
 Total removal: 3.05 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.86 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.83 24.3 1000 
 Water 27 360 1000 
 Soil 71 720 1000 
 Sediment 0.174 3.24e+003 0 
 Persistence Time: 459 hr




 

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