Home Page Flashcards Benzyl butyl phthalate C19H20O4 structure - Flashcards

Benzyl butyl phthalate C19H20O4 structure – Flashcards

Flashcard maker : Tommy Mason

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Stability:
Safety:
Target Organs:
Therapeutical Effect:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):

Molecular Formula	C₁₉H₂₀O₄
Average mass	312.360 Da
Density	1.1±0.1 g/cm³
Boiling Point	408.3±20.0 °C at 760 mmHg
Flash Point	198.3±20.2 °C
Molar Refractivity	88.2±0.3 cm³
Polarizability	35.0±0.5 10^-24cm³
Surface Tension	43.8±3.0 dyne/cm
Molar Volume	275.4±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  230 °C Oxford University Chemical Safety Data (No longer updated)
  
  230 °C Jean-Claude Bradley Open Melting Point Dataset 15615
  
  230 °C Biosynth Q-101286
- Experimental Boiling Point:
  
  370 °C Alfa Aesar
  
  370 °C Alfa Aesar B24769
  
  370 °C Biosynth Q-101286
  
  370 °C LabNetwork LN00226134
- Experimental Flash Point:
  
  110 °C Alfa Aesar
  
  110 °C Alfa Aesar
  
  113 °C Biosynth Q-101286
  
  110 °F (43.3333 °C)
  Alfa Aesar B24769
  
  230 °C LabNetwork LN00226134
- Experimental Gravity:
  
  20 g/mL Merck Millipore 3162
  
  20 g/l Merck Millipore 3162, 821030
  
  1.1 g/mL Alfa Aesar B24769
  
  113 g/mL Biosynth Q-101286
- Experimental Refraction Index:
  
  1.54 Alfa Aesar B24769

Miscellaneous

Appearance:

Minimize exposure. Oxford University Chemical Safety Data (No longer updated)
Stability:

ORL RAT LD50 2500 mg kg-1, ORL-MUS LD50 2602 mg kg-1 Oxford University Chemical Safety Data (No longer updated)

Safety:

53-45-60-61 Alfa Aesar B24769

61-62-50/53 Alfa Aesar B24769

9 Alfa Aesar B24769

Danger Alfa Aesar B24769

Danger Biosynth Q-101286

GHS08; GHS09 Biosynth Q-101286

H360; H410 Biosynth Q-101286

H360Df-H400-H410 Alfa Aesar B24769

http://ptcl.chem.ox.ac.uk/MSDS/BR/brij 58.html Oxford University Chemical Safety Data (No longer updated)

P201; P273; P308+P313; P501 Biosynth Q-101286

P281-P273-P308+P313-P391-P405-P501a Alfa Aesar B24769

WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B24769

Target Organs:

Others TargetMol T0640
Therapeutical Effect:

plasticiser, suspect endocrine disruptor Microsource
[00330087]
Compound Source:

synthetic Microsource
[00330087]
Bio Activity:

Others TargetMol T0640

Gas Chromatography

Retention Index (Kovats):

2411 (estimated with error: 47) NIST Spectra mainlib_70301, replib_228654, replib_114947, replib_163614

2327 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 85687; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

Retention Index (Lee):

378.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 85687; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2290.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 85687; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

2290 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 85687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

2327 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 85687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

2358.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 85687; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri

2331.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 85687; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri

2328.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 85687; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

2306.6 (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: 15 K/min; Start T: 120 C; End T: 160 C; End time: 16 min; CAS no: 85687; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri

2340.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 85687; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri

2350 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 85687; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri

2320.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 85687; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) 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:	408.3±20.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	66.0±3.0 kJ/mol
Flash Point:	198.3±20.2 °C
Index of Refraction:	1.553
Molar Refractivity:	88.2±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	5.00
ACD/LogD (pH 5.5):	4.67
ACD/BCF (pH 5.5):	2096.23
ACD/KOC (pH 5.5):	8300.09
ACD/LogD (pH 7.4):	4.67
ACD/BCF (pH 7.4):	2096.23
ACD/KOC (pH 7.4):	8300.09
Polar Surface Area:	53 Å²
Polarizability:	35.0±0.5 10^-24cm³
Surface Tension:	43.8±3.0 dyne/cm
Molar Volume:	275.4±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) = 4.84
 Log Kow (Exper. database match) = 4.73
 Exper. Ref: Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 387.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 61.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.4E-005 (Modified Grain method)
 MP (exp database):  8 at 25 deg C : 1.585E-001 L/mol-sec
 Kb Half-Life at pH 8: 50.617 days 
 Kb Half-Life at pH 7: 1.386 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.942 (BCF = 875.2)
 log Kow used: 4.73 (expkow database)

 Volatilization from Water:
 Henry LC: 1.26E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 823.1 hours (34.29 days)
 Half-Life from Model Lake : 9127 hours (380.3 days)

 Removal In Wastewater Treatment:
 Total removal: 67.36 percent
 Total biodegradation: 0.60 percent
 Total sludge adsorption: 66.73 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 1.42 23.2 1000 
 Water 19.9 360 1000 
 Soil 66 720 1000 
 Sediment 12.7 3.24e+003 0 
 Persistence Time: 551 hr

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Benzyl butyl phthalate C19H20O4 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Stability:

Safety:

Target Organs:

Therapeutical Effect:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

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