Home Page Flashcards UNII:CH15E393A2 C9H10O2 structure - Flashcards

UNII:CH15E393A2 C9H10O2 structure – Flashcards

Flashcard maker : Daniel Hardy

Contents

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

Molecular Formula	C₉H₁₀O₂
Average mass	150.174 Da
Density	1.1±0.1 g/cm³
Boiling Point	261.0±0.0 °C at 760 mmHg
Flash Point	154.3±13.9 °C
Molar Refractivity	42.0±0.3 cm³
Polarizability	16.7±0.5 10^-24cm³
Surface Tension	43.3±3.0 dyne/cm
Molar Volume	134.1±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-5 °C Alfa Aesar

30-34 °C Alfa Aesar A17639

32-34 °C Alfa Aesar A17639

-5 °C Jean-Claude Bradley Open Melting Point Dataset 3037

-5 °C Matrix Scientific

-5 °C Alfa Aesar L00709

-5 °C Matrix Scientific 075835

-5 °C SynQuest 65064, 2721-1-Y6

Experimental Boiling Point:

264-266 °C Alfa Aesar

264-266 °C Matrix Scientific

264-266 °C Alfa Aesar A17639, L00709

264-266 °C Matrix Scientific 075835

260-266 °C SynQuest 65064, 2721-1-Y6

260-262 °C LabNetwork LN00173873

Experimental Optical Rotation:

-73 Alfa Aesar A17639
Experimental LogP:

1.852 Vitas-M STL164373
Experimental Flash Point:

148 °C Alfa Aesar

148 °C Alfa Aesar A17639,

148 °F (64.4444 °C)
Alfa Aesar L00709

110 °C SynQuest 65064, 2721-1-Y6

148 °C LabNetwork LN00173873

Experimental Gravity:

20 g/mL Merck Millipore 3477

20 g/l Merck Millipore 3477, 820651

1.1 g/mL Alfa Aesar A17639, L00709

1.1 g/mL Matrix Scientific 075835

1.1 g/mL SynQuest 2721-1-Y6

1.1 g/mL Fluorochem

1.1 g/l Fluorochem 093725

Experimental Refraction Index:

1.522 Alfa Aesar L00709

1.523 Alfa Aesar A17639

1.522 SynQuest 65064, 2721-1-Y6

Miscellaneous

Safety:

26-37 Alfa Aesar L00709, A17639

36/37/38 Alfa Aesar A17639

36/38 Alfa Aesar L00709

Corrosive SynQuest 2721-1-Y6, 65064

GHS07 Biosynth W-106031

H315; H319; H335 Biosynth W-106031

H315-H319 Alfa Aesar L00709

IRRITANT Alfa Aesar L00709

IRRITANT Matrix Scientific 075835

Irritant SynQuest 2721-1-Y6

P261; P305+P351+P338 Biosynth W-106031

P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L00709

Warning Alfa Aesar L00709

Warning Biosynth W-106031

WARNING: Irritates lungs, eyes, skin Alfa Aesar A17639

WARNING: Irritates skin and eyes Alfa Aesar L00709

Gas Chromatography

Retention Index (Kovats):

1285 (estimated with error: 51) NIST Spectra mainlib_136003, mainlib_135940, mainlib_231026, replib_71136, replib_135280

1300 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 492375; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP (100-120 mesh); Data type: Kovats RI; Authors: Macek, J.; Smolkova-Keulemansova, E., Correlation of the chromatographic retention of some phenylacetic and phenylpropionic acid derivatives with molecular structure, J. Chromatogr., 333, 1985, 309-317., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 492375; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	261.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	52.7±3.0 kJ/mol
Flash Point:	154.3±13.9 °C
Index of Refraction:	1.539
Molar Refractivity:	42.0±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.85
ACD/LogD (pH 5.5):	0.66
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	15.69
ACD/LogD (pH 7.4):	-1.13
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	37 Å²
Polarizability:	16.7±0.5 10^-24cm³
Surface Tension:	43.3±3.0 dyne/cm
Molar Volume:	134.1±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) = 1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 273.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00704 (Modified Grain method)
 BP (exp database): 261 deg C
 Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4987
 log Kow used: 1.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3447.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.87E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.790E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (KowWin est)
 Log Kaw used: -5.620 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.470
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9315
 Biowin2 (Non-Linear Model) : 0.9801
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1791 (weeks )
 Biowin4 (Primary Survey Model) : 3.9530 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4783
 Biowin6 (MITI Non-Linear Model): 0.5516
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6030
 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): 2.01 Pa (0.0151 mm Hg)
 Log Koa (Koawin est ): 7.470
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.49E-006 
 Octanol/air (Koa) model: 7.24E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.38E-005 
 Mackay model : 0.000119 
 Octanol/air (Koa) model: 0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7682 E-12 cm3/molecule-sec
 Half-Life = 1.580 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.964 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 44.19
 Log Koc: 1.645 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.85 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.222E+004 hours (509.3 days)
 Half-Life from Model Lake : 1.335E+005 hours (5561 days)

 Removal In Wastewater Treatment:
 Total removal: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.817 37.9 1000 
 Water 27 360 1000 
 Soil 72.1 720 1000 
 Sediment 0.0822 3.24e+003 0 
 Persistence Time: 583 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 273.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00704 (Modified Grain method)
 BP (exp database): 261 deg C
 Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4987
 log Kow used: 1.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3447.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.87E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.790E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (KowWin est)
 Log Kaw used: -5.620 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.470
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9315
 Biowin2 (Non-Linear Model) : 0.9801
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1791 (weeks )
 Biowin4 (Primary Survey Model) : 3.9530 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4783
 Biowin6 (MITI Non-Linear Model): 0.5516
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6030
 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): 2.01 Pa (0.0151 mm Hg)
 Log Koa (Koawin est ): 7.470
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.49E-006 
 Octanol/air (Koa) model: 7.24E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.38E-005 
 Mackay model : 0.000119 
 Octanol/air (Koa) model: 0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7682 E-12 cm3/molecule-sec
 Half-Life = 1.580 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.964 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 44.19
 Log Koc: 1.645 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.85 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.222E+004 hours (509.3 days)
 Half-Life from Model Lake : 1.335E+005 hours (5561 days)

 Removal In Wastewater Treatment:
 Total removal: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.817 37.9 1000 
 Water 27 360 1000 
 Soil 72.1 720 1000 
 Sediment 0.0822 3.24e+003 0 
 Persistence Time: 583 hr

Click to predict properties on the Chemicalize site

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UNII:CH15E393A2 C9H10O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Optical Rotation:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

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