1-Chloroadamantane C10H15Cl structure Flashcard

Flashcard maker : Pedro Huang

C10H15Cl structure
Molecular FormulaC10H15Cl
Average mass170.679 Da
Density1.1±0.1 g/cm3
Boiling Point232.8±9.0 °C at 760 mmHg
Flash Point82.3±4.5 °C
Molar Refractivity47.0±0.4 cm3
Polarizability18.6±0.5 10-24cm3
Surface Tension36.1±5.0 dyne/cm
Molar Volume151.4±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      166 °C TCI C0747
      165 °C Alfa Aesar
      165 °C Jean-Claude Bradley Open Melting Point Dataset 242
      165 °C Alfa Aesar 15169
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      166 °C TCI
      166 °C TCI C0747
  • Miscellaneous
    • Safety:

      WARNING: Irritates skin and eyes Alfa Aesar 15169
  • Gas Chromatography
    • Retention Index (Kovats):

      1012 (estimated with error: 174) NIST Spectra mainlib_342382, replib_186497
      1316 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 230 C; CAS no: 935568; Active phase: PMS-1000; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Arutyunov, Y.I.; Kudryashov, S.Y.; Onuchak, L.A., Analysis of Mixtures Containing Unknown Components by Gas Chromatography: Determination of Molecular Mass, J. Anal. Chem. USSR (Engl. Transl.), 59(4), 2004, 358-365, In original 403-411.) NIST Spectra nist ri
      1300 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 935568; 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: 935568; 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
      1298 (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: 935568; 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
      1315 (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: 935568; 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
      1331 (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: 935568; 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
      1341 (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: 935568; 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
      1350 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 935568; Active phase: Apiezon L; 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: Semi-standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 935568; 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
      1691 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 935568; 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: 935568; 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
      1689 (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: 935568; 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
      1713 (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: 935568; 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
      1741 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 175 C; CAS no: 935568; 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):

      1285.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 935568; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      1300 (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: 935568; 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: 1.1±0.1 g/cm3
Boiling Point: 232.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.3±4.5 °C
Index of Refraction: 1.533
Molar Refractivity: 47.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 460.47
ACD/KOC (pH 5.5): 2804.93
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 460.47
ACD/KOC (pH 7.4): 2804.93
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 151.4±5.0 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) = 4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 193.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 14.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.506 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 17.32
 log Kow used: 4.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.01E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.561E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.15 (KowWin est)
 Log Kaw used: -0.434 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.584
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3710
 Biowin2 (Non-Linear Model) : 0.0478
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4367 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3474 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4288
 Biowin6 (MITI Non-Linear Model): 0.1664
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1145
 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): 61.5 Pa (0.461 mm Hg)
 Log Koa (Koawin est ): 4.584
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.88E-008 
 Octanol/air (Koa) model: 9.42E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.76E-006 
 Mackay model : 3.9E-006 
 Octanol/air (Koa) model: 7.54E-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): 2.83E-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 : 1.542E-016 L/mol-sec
 Kb Half-Life at pH 8: 1.425E+014 years 
 Kb Half-Life at pH 7: 1.425E+015 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.498 (BCF = 314.9)
 log Kow used: 4.15 (estimated)

 Volatilization from Water:
 Henry LC: 0.00901 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.418 hours
 Half-Life from Model Lake : 125 hours (5.209 days)

 Removal In Wastewater Treatment:
 Total removal: 82.83 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 25.78 percent
 Total to Air: 56.89 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.75 13.9 1000 
 Water 12.6 900 1000 
 Soil 81.4 1.8e+003 1000 
 Sediment 4.22 8.1e+003 0 
 Persistence Time: 629 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member