Home Page Flashcards Isobutyrophenone C10H12O structure - Flashcards

Isobutyrophenone C10H12O structure – Flashcards

Flashcard maker : Lisa Currey

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₀H₁₂O
Average mass	148.202 Da
Density	1.0±0.1 g/cm³
Boiling Point	221.0±0.0 °C at 760 mmHg
Flash Point	84.4±0.0 °C
Molar Refractivity	45.5±0.3 cm³
Polarizability	18.0±0.5 10^-24cm³
Surface Tension	32.8±3.0 dyne/cm
Molar Volume	154.4±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  1 °C Alfa Aesar
  
  -1.3 °C Jean-Claude Bradley Open Melting Point Dataset 23356
  
  1 °C Jean-Claude Bradley Open Melting Point Dataset 7360
  
  1 °C Alfa Aesar B24628
- Experimental Boiling Point:
  
  217 °C Alfa Aesar
  
  217 °C Alfa Aesar B24628
- Experimental Flash Point:
  
  84 °C Alfa Aesar
  
  84 °C Alfa Aesar
  
  84 °F (28.8889 °C)
  Alfa Aesar B24628
- Experimental Gravity:
  
  20 g/mL Merck Millipore 2309
  
  20 g/l Merck Millipore 2309, 814016
  
  0.988 g/mL Alfa Aesar B24628
  
  0.98 g/mL Fluorochem 236802
  
  0.982-0.986 g/l Fluorochem 236802
- Experimental Refraction Index:
  
  1.517 Alfa Aesar B24628

Miscellaneous

Safety:

26-37 Alfa Aesar B24628

36/37/38 Alfa Aesar B24628

H315-H319-H335 Alfa Aesar B24628

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24628

Warning Alfa Aesar B24628

WARNING: Irritates lungs, eyes, skin Alfa Aesar B24628

Gas Chromatography

Retention Index (Kovats):

1164 (estimated with error: 57) NIST Spectra mainlib_134109, replib_156046, replib_233844, replib_164908

Retention Index (Normal Alkane):

1185 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611701; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1174 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611701; 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

1685 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 611701; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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:	221.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	45.7±3.0 kJ/mol
Flash Point:	84.4±0.0 °C
Index of Refraction:	1.501
Molar Refractivity:	45.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.54
ACD/LogD (pH 5.5):	2.64
ACD/BCF (pH 5.5):	59.91
ACD/KOC (pH 5.5):	651.54
ACD/LogD (pH 7.4):	2.64
ACD/BCF (pH 7.4):	59.91
ACD/KOC (pH 7.4):	651.54
Polar Surface Area:	17 Å²
Polarizability:	18.0±0.5 10^-24cm³
Surface Tension:	32.8±3.0 dyne/cm
Molar Volume:	154.4±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) = 2.58
 Log Kow (Exper. database match) = 2.73
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 1.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)
 MP (exp database): -1.3 deg C
 BP (exp database): 220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 360.2
 log Kow used: 2.73 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1071.8 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: 3.38E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.092E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.73 (exp database)
 Log Kaw used: -3.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.880
 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) : 0.3802
 Biowin6 (MITI Non-Linear Model): 0.4062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1398
 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): 16.3 Pa (0.122 mm Hg)
 Log Koa (Koawin est ): 5.880
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-007 
 Octanol/air (Koa) model: 1.86E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-006 
 Mackay model : 1.48E-005 
 Octanol/air (Koa) model: 1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.2933 E-12 cm3/molecule-sec
 Half-Life = 2.491 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.896 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.9
 Log Koc: 2.149 

 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 = 0.562 (BCF = 3.648)
 log Kow used: 2.73 (expkow database)

 Volatilization from Water:
 Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 22.33 hours
 Half-Life from Model Lake : 345.7 hours (14.4 days)

 Removal In Wastewater Treatment:
 Total removal: 5.67 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.80 percent
 Total to Air: 1.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.79 59.8 1000 
 Water 24.4 360 1000 
 Soil 71.5 720 1000 
 Sediment 0.251 3.24e+003 0 
 Persistence Time: 450 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.58
 Log Kow (Exper. database match) = 2.73
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 1.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)
 MP (exp database): -1.3 deg C
 BP (exp database): 220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 360.2
 log Kow used: 2.73 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1071.8 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: 3.38E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.092E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.73 (exp database)
 Log Kaw used: -3.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.880
 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) : 0.3802
 Biowin6 (MITI Non-Linear Model): 0.4062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1398
 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): 16.3 Pa (0.122 mm Hg)
 Log Koa (Koawin est ): 5.880
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-007 
 Octanol/air (Koa) model: 1.86E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-006 
 Mackay model : 1.48E-005 
 Octanol/air (Koa) model: 1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.2933 E-12 cm3/molecule-sec
 Half-Life = 2.491 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.896 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.9
 Log Koc: 2.149 

 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 = 0.562 (BCF = 3.648)
 log Kow used: 2.73 (expkow database)

 Volatilization from Water:
 Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 22.33 hours
 Half-Life from Model Lake : 345.7 hours (14.4 days)

 Removal In Wastewater Treatment:
 Total removal: 5.67 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.80 percent
 Total to Air: 1.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.79 59.8 1000 
 Water 24.4 360 1000 
 Soil 71.5 720 1000 
 Sediment 0.251 3.24e+003 0 
 Persistence Time: 450 hr

Click to predict properties on the Chemicalize site

Isobutyrophenone C10H12O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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