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Squalene C30H50 structure – Flashcards

Flashcard maker : Dennis Jennings

Contents

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

Molecular Formula	C₃₀H₅₀
Average mass	410.718 Da
Density	0.8±0.1 g/cm³
Boiling Point	429.3±0.0 °C at 760 mmHg
Flash Point	254.1±22.2 °C
Molar Refractivity	140.4±0.3 cm³
Polarizability	55.7±0.5 10^-24cm³
Surface Tension	29.2±3.0 dyne/cm
Molar Volume	484.2±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -5 °C TCI H0097
  
  -75 °C Alfa Aesar
  
  -75 °C Jean-Claude Bradley Open Melting Point Dataset 8423
  
  -75 °C Alfa Aesar B20944
  
  -75 °C Indofine
  [027140S]
- Experimental Boiling Point:
  
  285 deg C / 25 mm (458.3207 °C / 760 mmHg)
  Alfa Aesar
  
  285 °C / 25 mm (458.3207 °C / 760 mmHg)
  Alfa Aesar B20944
  
  285 °C / 25 mm (458.3207 °C / 760 mmHg)
  Matrix Scientific 099291
- Experimental Flash Point:
  
  218 °C Alfa Aesar
  
  218 °C Alfa Aesar
  
  218 °F (103.3333 °C)
  Alfa Aesar B20944
- Experimental Gravity:
  
  0.854 g/mL / 20 °C Merck Millipore 821068
  
  0.855 g/mL Alfa Aesar B20944
  
  0.855 g/mL Matrix Scientific 099291
- Experimental Refraction Index:
  
  1.494 Alfa Aesar B20944
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  -5 °C TCI
  
  -5 °C TCI H0097

Miscellaneous

Safety:

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20944

IRRITANT Matrix Scientific 099291

Compound Source:

Isolated from a plant Susan Richardson
[Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]

Qualea grandiflora (Vochysiaceae) Susan Richardson
[Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]

Gas Chromatography

Retention Index (Kovats):

2914 (estimated with error: 39) NIST Spectra mainlib_227620, mainlib_290792, replib_151511, replib_198006, replib_256484, replib_289434, replib_312504, replib_334488, replib_30697, replib_36012

Retention Index (Normal Alkane):

2809.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C ^ 8 K/min -> 115 0C (2 min) ^ 5K/min -> 280 0C (20 min); CAS no: 111024; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri

Retention Index (Linear):

2847.1 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 111024; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	429.3±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	65.8±0.8 kJ/mol
Flash Point:	254.1±22.2 °C
Index of Refraction:	1.492
Molar Refractivity:	140.4±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	15
#Rule of 5 Violations:	1

ACD/LogP:	13.09
ACD/LogD (pH 5.5):	11.58
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	10000000.00
ACD/LogD (pH 7.4):	11.58
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	10000000.00
Polar Surface Area:	0 Å²
Polarizability:	55.7±0.5 10^-24cm³
Surface Tension:	29.2±3.0 dyne/cm
Molar Volume:	484.2±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) = 14.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 452.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 58.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method)
 MP (exp database): <-20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.646e-010
 log Kow used: 14.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1073e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.42E+002 atm-m3/mole
 Group Method: 2.03E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.270E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 14.12 (KowWin est)
 Log Kaw used: 4.146 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.974
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5520
 Biowin2 (Non-Linear Model) : 0.0561
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2915 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2551 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0248
 Biowin6 (MITI Non-Linear Model): 0.0089
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0183
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3389
 BioHC Half-Life (days) : 2.1823

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000152 Pa (1.14E-006 mm Hg)
 Log Koa (Koawin est ): 9.974
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0197 
 Octanol/air (Koa) model: 0.00231 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.416 
 Mackay model : 0.612 
 Octanol/air (Koa) model: 0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 533.9762 E-12 cm3/molecule-sec
 Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.422 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 258.000000 E-17 cm3/molecule-sec
 Half-Life = 0.004 Days (at 7E11 mol/cm3)
 Half-Life = 6.396 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.494E+008
 Log Koc: 8.174 

 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: 14.12 (estimated)

 Volatilization from Water:
 Henry LC: 2.03 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.069 hours
 Half-Life from Model Lake : 192.5 hours (8.021 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.00135 0.0873 1000 
 Water 1.9 900 1000 
 Soil 28 1.8e+003 1000 
 Sediment 70.1 8.1e+003 0 
 Persistence Time: 3.1e+003 hr

Squalene C30H50 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Predicted Melting Point:

Safety:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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