Home Page Flashcards 2-(4-Fluorophenyl)ethanol C8H9FO structure - Flashcards

2-(4-Fluorophenyl)ethanol C8H9FO structure – Flashcards

Flashcard maker : Brad Bledsoe

Contents

Experimental Boiling Point:
Experimental Optical Rotation:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):

Molecular Formula	C₈H₉FO
Average mass	140.155 Da
Density	1.1±0.1 g/cm³
Boiling Point	213.0±15.0 °C at 760 mmHg
Flash Point	104.4±0.0 °C
Molar Refractivity	37.3±0.3 cm³
Polarizability	14.8±0.5 10^-24cm³
Surface Tension	38.0±3.0 dyne/cm
Molar Volume	124.0±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

118 deg C / 20 mm (251.4331 °C / 760 mmHg)
Alfa Aesar

110-117 deg C / 20 mmHg (240.9519-250.1232 °C / 760 mmHg)
Manchester Organics N10130

110-117 ° / 20 mm (240.9519-250.1232 °C / 760 mmHg)
Matrix Scientific

118 °C / 20 mm (251.4331 °C / 760 mmHg)
Alfa Aesar L05618

110-117 °C / 20 mm (240.9519-250.1232 °C / 760 mmHg)
Matrix Scientific 003852

110 °C / 20 mmHg (240.9519 °C / 760 mmHg)
SynQuest 17842, 2601-3-84

110 °C Biosynth Q-100813

Experimental Optical Rotation:

1.507 Matrix Scientific 003852
Experimental Flash Point:

104 °C Alfa Aesar

104 °C Alfa Aesar

86 °C Biosynth Q-100813

104 °F (40 °C)
Alfa Aesar L05618

104 °C SynQuest 17842, 2601-3-84

220 °C LabNetwork LN00009366
Experimental Gravity:

1.121 g/mL Biosynth Q-100813

20 g/mL SynQuest 2601-3-84

1.121 g/mL Alfa Aesar L05618

1.121 g/mL Matrix Scientific 003852

1.121 g/mL SynQuest 2601-3-84

86 g/mL Biosynth Q-100813
Experimental Refraction Index:

1.509 Alfa Aesar L05618

1.507 Matrix Scientific 003852

1.507 SynQuest 17842, 2601-3-84

Miscellaneous

Appearance:

Colorless Liqiud Novochemy
[NC-20593]

Safety:

20/21/22 Novochemy
[NC-20593]

20/21/36/37/39 Novochemy
[NC-20593]

26-37 Alfa Aesar L05618

36/38 Alfa Aesar L05618

GHS07; GHS09 Novochemy
[NC-20593]

H315-H319 Alfa Aesar L05618

H332; H403 Novochemy
[NC-20593]

IRRITANT Alfa Aesar L05618

IRRITANT Matrix Scientific 003852

Irritant SynQuest 17842, 2601-3-84

P261; P262 Biosynth Q-100813

P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L05618

P332+P313; P305+P351+P338 Novochemy
[NC-20593]

R36/37/38 SynQuest 17842, 2601-3-84

R52/53 Novochemy
[NC-20593]

S23,S24/25,S36/37/39,S45 SynQuest 17842, 2601-3-84

Warning Alfa Aesar L05618

Warning Novochemy
[NC-20593]

WARNING: Irritates skin and eyes Alfa Aesar L05618

Gas Chromatography
- Retention Index (Kovats):
  
  1111 (estimated with error: 89) NIST Spectra mainlib_235270, replib_33624, replib_364076

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.1±0.1 g/cm³
Boiling Point:	213.0±15.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	47.5±3.0 kJ/mol
Flash Point:	104.4±0.0 °C
Index of Refraction:	1.514
Molar Refractivity:	37.3±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.41
ACD/LogD (pH 5.5):	1.53
ACD/BCF (pH 5.5):	8.50
ACD/KOC (pH 5.5):	161.07
ACD/LogD (pH 7.4):	1.53
ACD/BCF (pH 7.4):	8.50
ACD/KOC (pH 7.4):	161.07
Polar Surface Area:	20 Å²
Polarizability:	14.8±0.5 10^-24cm³
Surface Tension:	38.0±3.0 dyne/cm
Molar Volume:	124.0±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) = 1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 220.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.021 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8380
 log Kow used: 1.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.37E-007 atm-m3/mole
 Group Method: 2.87E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.622E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.77 (KowWin est)
 Log Kaw used: -4.861 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.631
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0842
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5676 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7199 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5003
 Biowin6 (MITI Non-Linear Model): 0.0237
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4913
 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): 2.57 Pa (0.0193 mm Hg)
 Log Koa (Koawin est ): 6.631
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E-006 
 Octanol/air (Koa) model: 1.05E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.21E-005 
 Mackay model : 9.33E-005 
 Octanol/air (Koa) model: 8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.2853 E-12 cm3/molecule-sec
 Half-Life = 1.291 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.491 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 46.79
 Log Koc: 1.670 

 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 = 0.011 (BCF = 1.025)
 log Kow used: 1.77 (estimated)

 Volatilization from Water:
 Henry LC: 2.87E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2416 hours (100.7 days)
 Half-Life from Model Lake : 2.646E+004 hours (1102 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1 31 1000 
 Water 33.2 900 1000 
 Soil 65.7 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 858 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 220.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.021 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8380
 log Kow used: 1.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.37E-007 atm-m3/mole
 Group Method: 2.87E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.622E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.77 (KowWin est)
 Log Kaw used: -4.861 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.631
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0842
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5676 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7199 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5003
 Biowin6 (MITI Non-Linear Model): 0.0237
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4913
 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): 2.57 Pa (0.0193 mm Hg)
 Log Koa (Koawin est ): 6.631
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E-006 
 Octanol/air (Koa) model: 1.05E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.21E-005 
 Mackay model : 9.33E-005 
 Octanol/air (Koa) model: 8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.2853 E-12 cm3/molecule-sec
 Half-Life = 1.291 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.491 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 46.79
 Log Koc: 1.670 

 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 = 0.011 (BCF = 1.025)
 log Kow used: 1.77 (estimated)

 Volatilization from Water:
 Henry LC: 2.87E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2416 hours (100.7 days)
 Half-Life from Model Lake : 2.646E+004 hours (1102 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1 31 1000 
 Water 33.2 900 1000 
 Soil 65.7 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 858 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 220.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.021 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8380
 log Kow used: 1.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.37E-007 atm-m3/mole
 Group Method: 2.87E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.622E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.77 (KowWin est)
 Log Kaw used: -4.861 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.631
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0842
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5676 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7199 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5003
 Biowin6 (MITI Non-Linear Model): 0.0237
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4913
 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): 2.57 Pa (0.0193 mm Hg)
 Log Koa (Koawin est ): 6.631
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E-006 
 Octanol/air (Koa) model: 1.05E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.21E-005 
 Mackay model : 9.33E-005 
 Octanol/air (Koa) model: 8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.2853 E-12 cm3/molecule-sec
 Half-Life = 1.291 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.491 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 46.79
 Log Koc: 1.670 

 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 = 0.011 (BCF = 1.025)
 log Kow used: 1.77 (estimated)

 Volatilization from Water:
 Henry LC: 2.87E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2416 hours (100.7 days)
 Half-Life from Model Lake : 2.646E+004 hours (1102 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1 31 1000 
 Water 33.2 900 1000 
 Soil 65.7 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 858 hr

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2-(4-Fluorophenyl)ethanol C8H9FO structure – Flashcards

Experimental Boiling Point:

Experimental Optical Rotation:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

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