Butyrophenone C10H12O structure

C10H12O structure
Molecular Formula C10H12O
Average mass 148.202 Da
Density 1.0±0.1 g/cm3
Boiling Point 228.5±0.0 °C at 760 mmHg
Flash Point 88.9±0.0 °C
Molar Refractivity 45.5±0.3 cm3
Polarizability 18.1±0.5 10-24cm3
Surface Tension 34.1±3.0 dyne/cm
Molar Volume 154.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1228 (estimated with error: 57) NIST Spectra mainlib_227954, replib_289108, replib_4455, replib_109697
      1240 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 495409; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1240 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 495409; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      1225 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 495409; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1259 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 495409; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      1792 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 495409; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
    • Retention Index (Linear):

      1253 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; Start time: 2 min; CAS no: 495409; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Su, Y.-C.; Ho, C.-L.; Wang, E.I.-C.; Chang, S.-T., Antifungal activities and chemical compositions of essential oils from leaves of four eucalypts, Taiwan J. For. Sci., 21(1), 2006, 49-61.) NIST Spectra nist ri
      1285 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 495409; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      1252.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 333.16 K; CAS no: 495409; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1261 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 333.16 K; CAS no: 495409; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1265.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 393.16 K; CAS no: 495409; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1267.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 333.16 K; CAS no: 495409; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1270.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 393.16 K; CAS no: 495409; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1275.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 393.16 K; CAS no: 495409; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) 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: 228.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.503
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.74
ACD/KOC (pH 5.5): 842.14
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.74
ACD/KOC (pH 7.4): 842.14
Polar Surface Area: 17 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 154.0±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) = 2.66
 Log Kow (Exper. database match) = 2.77
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 228.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0845 (Mean VP of Antoine & Grain methods)
 MP (exp database): 12 deg C
 BP (exp database): 228.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 332.9
 log Kow used: 2.77 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 639.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.73E-005 atm-m3/mole
 Group Method: 2.18E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.950E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.77 (exp database)
 Log Kaw used: -3.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.920
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8119
 Biowin2 (Non-Linear Model) : 0.9047
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8712 (weeks )
 Biowin4 (Primary Survey Model) : 3.6166 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5293
 Biowin6 (MITI Non-Linear Model): 0.6364
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1576
 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): 10.6 Pa (0.0795 mm Hg)
 Log Koa (Koawin est ): 5.920
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.83E-007 
 Octanol/air (Koa) model: 2.04E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.02E-005 
 Mackay model : 2.26E-005 
 Octanol/air (Koa) model: 1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4490 E-12 cm3/molecule-sec
 Half-Life = 1.659 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.903 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 164.6
 Log Koc: 2.217 

 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 = 0.593 (BCF = 3.917)
 log Kow used: 2.77 (expkow database)

 Volatilization from Water:
 Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 33.94 hours (1.414 days)
 Half-Life from Model Lake : 472.3 hours (19.68 days)

 Removal In Wastewater Treatment:
 Total removal: 5.28 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.01 percent
 Total to Air: 1.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.87 39.8 1000 
 Water 24.9 360 1000 
 Soil 72 720 1000 
 Sediment 0.273 3.24e+003 0 
 Persistence Time: 453 hr




 

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