Home Page Flashcards 1-Bromoadamantane C10H15Br structure - Flashcards

1-Bromoadamantane C10H15Br structure – Flashcards

Flashcard maker : Jill Lopez

Contents

Experimental Melting Point:
Predicted Melting Point:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₀H₁₅Br
Average mass	215.130 Da
Density	1.4±0.1 g/cm³
Boiling Point	240.5±9.0 °C at 760 mmHg
Flash Point	96.4±8.4 °C
Molar Refractivity	49.9±0.3 cm³
Polarizability	19.8±0.5 10^-24cm³
Surface Tension	45.1±3.0 dyne/cm
Molar Volume	148.6±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  119 °C TCI B0390
  
  117-121 °C Alfa Aesar
  
  119 °C Jean-Claude Bradley Open Melting Point Dataset 280
  
  117-121 °C Alfa Aesar A14893
  
  119-121 °C LabNetwork LN00192527
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  119 °C TCI
  
  119 °C TCI B0390
Miscellaneous
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14893
  
  IRRITANT Matrix Scientific 092083

Gas Chromatography

Retention Index (Kovats):

1151 (estimated with error: 174) NIST Spectra mainlib_118340, replib_149606, replib_195564

1389 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 768901; Active phase: SE-30; Carrier gas: N2; Substrate: N-AW Chromaton; Data type: Kovats RI; Authors: L’vova, N.Yu.; Kurbatova, S.V.; Yashkin, S.N.; Kolosova, E.A., Gas chromatography of halogenated adamantanes, Russ. J. Phys. Chem. (Engl. Transl.), 75(12), 2001, 2053-2056, In original 2233-2236., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 768901; Active phase: SE-30; Substrate: CHromaton N-AW; Data type: Kovats RI; Authors: Yashkin, S.N.; Kurbatova, S.V.; Buryak, A.K., Gas chromatography of halogenated adamantanes, Russ. Chem. Bull. (Engl. Transl.), 50(5), 2001, 828-832, In original 792-796.) NIST Spectra nist ri

1382 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 145 C; CAS no: 768901; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri

1403 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 768901; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri

1419 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 175 C; CAS no: 768901; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri

1436 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 768901; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri

1417 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 768901; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel’shtein, E.E., Relationship between physicochemical properties and chromatographic retention of some adamantane derivatives, Russ. J. Appl. Chem. (Engl. Transl.), 78(9), 2005, 1498-1502, In original 1522-1526.) NIST Spectra nist ri

1817 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 768901; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: N-AW Chromaton; Data type: Kovats RI; Authors: L’vova, N.Yu.; Kurbatova, S.V.; Yashkin, S.N.; Kolosova, E.A., Gas chromatography of halogenated adamantanes, Russ. J. Phys. Chem. (Engl. Transl.), 75(12), 2001, 2053-2056, In original 2233-2236., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 768901; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Yashkin, S.N.; Kurbatova, S.V.; Buryak, A.K., Gas chromatography of halogenated adamantanes, Russ. Chem. Bull. (Engl. Transl.), 50(5), 2001, 828-832, In original 792-796.) NIST Spectra nist ri

1809 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 145 C; CAS no: 768901; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri

1837 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 768901; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 42, 1969, 207-218.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1386 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 22 m; Column type: Capillary; Start T: 160 C; CAS no: 768901; Active phase: Adamantyl siloxane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel’stein, E.E., Relationship between Physicochemical Properties and Chromatographic Retention of Some Adamantane Derivatives, Rus. J. Applied Chem., 78(9), 2005, 1522-1526, In original 1498-1502.) NIST Spectra nist ri

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

Density:	1.4±0.1 g/cm³
Boiling Point:	240.5±9.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization:	45.8±3.0 kJ/mol
Flash Point:	96.4±8.4 °C
Index of Refraction:	1.587
Molar Refractivity:	49.9±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	4.03
ACD/LogD (pH 5.5):	3.84
ACD/BCF (pH 5.5):	488.66
ACD/KOC (pH 5.5):	2926.82
ACD/LogD (pH 7.4):	3.84
ACD/BCF (pH 7.4):	488.66
ACD/KOC (pH 7.4):	2926.82
Polar Surface Area:	0 Å²
Polarizability:	19.8±0.5 10^-24cm³
Surface Tension:	45.1±3.0 dyne/cm
Molar Volume:	148.6±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) = 4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 225.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.124 (Modified Grain method)
 Subcooled liquid VP: 0.142 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): 8.691
 log Kow used: 4.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.3312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.32E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.039E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.24 (KowWin est)
 Log Kaw used: -0.419 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.659
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4150
 Biowin2 (Non-Linear Model) : 0.0020
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5406 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4193 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3922
 Biowin6 (MITI Non-Linear Model): 0.0567
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2592
 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): 18.9 Pa (0.142 mm Hg)
 Log Koa (Koawin est ): 4.659
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-007 
 Octanol/air (Koa) model: 1.12E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.72E-006 
 Mackay model : 1.27E-005 
 Octanol/air (Koa) model: 8.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5159 E-12 cm3/molecule-sec
 Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.932 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2553
 Log Koc: 3.407 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.786E-012 L/mol-sec
 Kb Half-Life at pH 8: 1.229E+010 years 
 Kb Half-Life at pH 7: 1.229E+011 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.567 (BCF = 369)
 log Kow used: 4.24 (estimated)

 Volatilization from Water:
 Henry LC: 0.00932 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.589 hours
 Half-Life from Model Lake : 140.3 hours (5.847 days)

 Removal In Wastewater Treatment:
 Total removal: 83.93 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 29.23 percent
 Total to Air: 54.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.6 13.9 1000 
 Water 11.8 900 1000 
 Soil 81.7 1.8e+003 1000 
 Sediment 4.87 8.1e+003 0 
 Persistence Time: 671 hr

Click to predict properties on the Chemicalize site

1-Bromoadamantane C10H15Br structure – Flashcards

Experimental Melting Point:

Predicted Melting Point:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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