Home Page Flashcards 1-Phenyl-2-butanone C10H12O structure - Flashcards

1-Phenyl-2-butanone C10H12O structure – Flashcards

Flashcard maker : Millie Miller

Contents

Experimental Boiling Point:
Experimental Flash Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₂O
Average mass	148.202 Da
Density	1.0±0.1 g/cm³
Boiling Point	228.1±0.0 °C at 760 mmHg
Flash Point	90.6±0.0 °C
Molar Refractivity	45.1±0.3 cm³
Polarizability	17.9±0.5 10^-24cm³
Surface Tension	34.2±3.0 dyne/cm
Molar Volume	152.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  230 °C (Oil) FooDB FDB004444
- Experimental Flash Point:
  
  90 °C LabNetwork LN00241571

Gas Chromatography

Retention Index (Kovats):

1228 (estimated with error: 57) NIST Spectra mainlib_235519, replib_117697, replib_118300

1192 (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: 1007325; 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):

1197.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 1007325; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri

Retention Index (Linear):

1797 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 1007325; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) 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:	228.1±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:	90.6±0.0 °C
Index of Refraction:	1.504
Molar Refractivity:	45.1±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.97
ACD/LogD (pH 5.5):	2.01
ACD/BCF (pH 5.5):	19.72
ACD/KOC (pH 5.5):	294.05
ACD/LogD (pH 7.4):	2.01
ACD/BCF (pH 7.4):	19.72
ACD/KOC (pH 7.4):	294.05
Polar Surface Area:	17 Å²
Polarizability:	17.9±0.5 10^-24cm³
Surface Tension:	34.2±3.0 dyne/cm
Molar Volume:	152.4±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) = 1.96

 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): 0.0782 (Mean VP of Antoine & Grain methods)
 BP (exp database): 230 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1625
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 728.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.31E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.385E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -3.663 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.623
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8666
 Biowin2 (Non-Linear Model) : 0.9441
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7963 (weeks )
 Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4242
 Biowin6 (MITI Non-Linear Model): 0.5014
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0099
 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): 9.83 Pa (0.0737 mm Hg)
 Log Koa (Koawin est ): 5.623
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.05E-007 
 Octanol/air (Koa) model: 1.03E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.1E-005 
 Mackay model : 2.44E-005 
 Octanol/air (Koa) model: 8.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7765 E-12 cm3/molecule-sec
 Half-Life = 1.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.941 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 161.3
 Log Koc: 2.208 

 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 = 0.812 (BCF = 6.489)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 5.31E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 135.5 hours (5.645 days)
 Half-Life from Model Lake : 1580 hours (65.83 days)

 Removal In Wastewater Treatment:
 Total removal: 2.50 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.89 37.9 1000 
 Water 31.6 360 1000 
 Soil 65.4 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 422 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.96

 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): 0.0782 (Mean VP of Antoine & Grain methods)
 BP (exp database): 230 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1625
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 728.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.31E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.385E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -3.663 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.623
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8666
 Biowin2 (Non-Linear Model) : 0.9441
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7963 (weeks )
 Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4242
 Biowin6 (MITI Non-Linear Model): 0.5014
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0099
 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): 9.83 Pa (0.0737 mm Hg)
 Log Koa (Koawin est ): 5.623
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.05E-007 
 Octanol/air (Koa) model: 1.03E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.1E-005 
 Mackay model : 2.44E-005 
 Octanol/air (Koa) model: 8.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7765 E-12 cm3/molecule-sec
 Half-Life = 1.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.941 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 161.3
 Log Koc: 2.208 

 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 = 0.812 (BCF = 6.489)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 5.31E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 135.5 hours (5.645 days)
 Half-Life from Model Lake : 1580 hours (65.83 days)

 Removal In Wastewater Treatment:
 Total removal: 2.50 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.89 37.9 1000 
 Water 31.6 360 1000 
 Soil 65.4 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 422 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.96

 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): 0.0782 (Mean VP of Antoine & Grain methods)
 BP (exp database): 230 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1625
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 728.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.31E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.385E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -3.663 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.623
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8666
 Biowin2 (Non-Linear Model) : 0.9441
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7963 (weeks )
 Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4242
 Biowin6 (MITI Non-Linear Model): 0.5014
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0099
 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): 9.83 Pa (0.0737 mm Hg)
 Log Koa (Koawin est ): 5.623
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.05E-007 
 Octanol/air (Koa) model: 1.03E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.1E-005 
 Mackay model : 2.44E-005 
 Octanol/air (Koa) model: 8.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7765 E-12 cm3/molecule-sec
 Half-Life = 1.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.941 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 161.3
 Log Koc: 2.208 

 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 = 0.812 (BCF = 6.489)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 5.31E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 135.5 hours (5.645 days)
 Half-Life from Model Lake : 1580 hours (65.83 days)

 Removal In Wastewater Treatment:
 Total removal: 2.50 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.89 37.9 1000 
 Water 31.6 360 1000 
 Soil 65.4 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 422 hr

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1-Phenyl-2-butanone C10H12O structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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