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Propofol C12H18O structure – Flashcards

Flashcard maker : Ewan Tanner

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Experimental Solubility:
Predicted Melting Point:
Safety:
Target Organs:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₁₈O
Average mass	178.271 Da
Density	0.9±0.1 g/cm³
Boiling Point	256.0±0.0 °C at 760 mmHg
Flash Point	107.5±7.2 °C
Molar Refractivity	56.5±0.3 cm³
Polarizability	22.4±0.5 10^-24cm³
Surface Tension	33.5±3.0 dyne/cm
Molar Volume	188.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  17-18 °C Alfa Aesar
  
  18 °C Jean-Claude Bradley Open Melting Point Dataset 1795, 16720, 21596
  
  17-18 °C Alfa Aesar L06841
  
  18 °C Biosynth Q-201631
  
  18 °C LabNetwork LN00189334
- Experimental Boiling Point:
  
  254-256 °C Alfa Aesar
  
  254-256 °C Alfa Aesar L06841
  
  256 °C Biosynth Q-201631
  
  136 °C LabNetwork LN00189334
- Experimental Flash Point:
  
  18 °C TCI D0617
  
  113 °C Alfa Aesar
  
  113 °C Alfa Aesar
  
  113 °C Biosynth Q-201631
  
  113 °F (45 °C)
  Alfa Aesar L06841
  
  230 °C LabNetwork LN00189334
- Experimental Gravity:
  
  0.962 g/mL Biosynth Q-201631
  
  0.962 g/mL Alfa Aesar L06841
  
  113 g/mL Biosynth Q-201631
  
  0.96 g/l Fluorochem 214727
- Experimental Refraction Index:
  
  1.514 Alfa Aesar L06841
- Experimental Solubility:
  
  Soluble to 100 mM in ethanol and to 100 mM in DMSO Tocris Bioscience 0939
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  18 °C J&K Scientific 271930

Miscellaneous

Safety:

22-36/38 Alfa Aesar L06841

26-36/37 Alfa Aesar L06841

GHS07 Biosynth Q-201631

H302; H315; H319; H335 Biosynth Q-201631

H302-H315-H319 Alfa Aesar L06841

IRRITANT Matrix Scientific 089875

P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201631

P280-P305+P351+P338-P362-P301+P312-P321-P501a Alfa Aesar L06841

Warning Alfa Aesar L06841

Warning Biosynth Q-201631

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L06841

Target Organs:

GABAR potentiator;Sodium Channel inhibitor TargetMol T1300
Compound Source:

synthetic; ICI-35868 Microsource
[01505022]
Bio Activity:

GABAR;Sodium channel TargetMol T1300

Membrane Transporter/Ion Channel; Neuroscience TargetMol T1300

Gas Chromatography

Retention Index (Kovats):

1397 (estimated with error: 70) NIST Spectra mainlib_227977, replib_7230, replib_335003, replib_161712

Retention Index (Lee):

235.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 2078548; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1346 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 2078548; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri

Retention Index (Linear):

1334.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 2078548; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

1361.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>1C/min =>; CAS no: 2078548; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri

1362.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>2C/min =>; CAS no: 2078548; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri

1365.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>4C/min =>; CAS no: 2078548; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	256.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	51.3±3.0 kJ/mol
Flash Point:	107.5±7.2 °C
Index of Refraction:	1.513
Molar Refractivity:	56.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	4.16
ACD/LogD (pH 5.5):	3.88
ACD/BCF (pH 5.5):	520.42
ACD/KOC (pH 5.5):	3061.74
ACD/LogD (pH 7.4):	3.88
ACD/BCF (pH 7.4):	520.29
ACD/KOC (pH 7.4):	3060.99
Polar Surface Area:	20 Å²
Polarizability:	22.4±0.5 10^-24cm³
Surface Tension:	33.5±3.0 dyne/cm
Molar Volume:	188.0±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) = 3.57
 Log Kow (Exper. database match) = 3.79
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 55.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00805 (Mean VP of Antoine & Grain methods)
 MP (exp database): 18 deg C
 BP (exp database): 256 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 123.8
 log Kow used: 3.79 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 154.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.12E-006 atm-m3/mole
 Group Method: 3.46E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.525E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.79 (exp database)
 Log Kaw used: -4.062 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.852
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8878
 Biowin2 (Non-Linear Model) : 0.9269
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7119 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4932 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2528
 Biowin6 (MITI Non-Linear Model): 0.2369
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1495
 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): 1.06 Pa (0.00796 mm Hg)
 Log Koa (Koawin est ): 7.852
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.83E-006 
 Octanol/air (Koa) model: 1.75E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000102 
 Mackay model : 0.000226 
 Octanol/air (Koa) model: 0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.9505 E-12 cm3/molecule-sec
 Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.424 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6812
 Log Koc: 3.833 

 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 = 2.218 (BCF = 165.3)
 log Kow used: 3.79 (expkow database)

 Volatilization from Water:
 Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 227.3 hours (9.471 days)
 Half-Life from Model Lake : 2592 hours (108 days)

 Removal In Wastewater Treatment:
 Total removal: 21.61 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 21.20 percent
 Total to Air: 0.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.206 4.85 1000 
 Water 17.3 900 1000 
 Soil 80 1.8e+003 1000 
 Sediment 2.49 8.1e+003 0 
 Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site

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Propofol C12H18O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Predicted Melting Point:

Safety:

Target Organs:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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