1-Bromo-3-chloropropane C3H6BrCl structure

C3H6BrCl structure
Molecular Formula C3H6BrCl
Average mass 157.437 Da
Density 1.5±0.1 g/cm3
Boiling Point 136.4±13.0 °C at 760 mmHg
Flash Point 38.0±9.9 °C
Molar Refractivity 28.5±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 31.0±3.0 dyne/cm
Molar Volume 102.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/22-52/53 Alfa Aesar A11395
      6.1 Alfa Aesar A11395
      9-23-36-61 Alfa Aesar A11395
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11395
      GHS02; GHS07 Biosynth Q-200111
      H226; H302 Biosynth Q-200111
      H302-H332-H412 Alfa Aesar A11395
      P210; P261; P280; P305+P351+P338 Biosynth Q-200111
      P261-P273-P304+P340-P301+P312-P312-P501a Alfa Aesar A11395
      Warning Alfa Aesar A11395
      Warning Biosynth Q-200111
  • Gas Chromatography
    • Retention Index (Kovats):

      841 (estimated with error: 89) NIST Spectra mainlib_228699, replib_58825, replib_5402
    • Retention Index (Normal Alkane):

      830 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 109706; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      841.5 (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: 109706; 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
      849.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 109706; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      869.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 109706; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
    • Retention Index (Linear):

      869 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 109706; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 136.4±13.0 °C at 760 mmHg
Vapour Pressure: 9.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 38.0±9.9 °C
Index of Refraction: 1.468
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.24
ACD/KOC (pH 5.5): 427.41
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.24
ACD/KOC (pH 7.4): 427.41
Polar Surface Area: 0 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 102.6±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) = 2.41
 Log Kow (Exper. database match) = 2.18
 Exper. Ref: Tewari,YB et al. (1982)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 140.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.46 (Mean VP of Antoine & Grain methods)
 MP (exp database): -58.9 deg C
 BP (exp database): 143.3 deg C
 VP (exp database): 6.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 966.6
 log Kow used: 2.18 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2240 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 953.33 mg/L
 Wat Sol (Exper. database match) = 2240.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.27E-003 atm-m3/mole
 Group Method: 2.45E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.170E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (exp database)
 Log Kaw used: -0.667 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.847
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5150
 Biowin2 (Non-Linear Model) : 0.0040
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7070 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5554 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4898
 Biowin6 (MITI Non-Linear Model): 0.1272
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2585
 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): 853 Pa (6.4 mm Hg)
 Log Koa (Koawin est ): 2.847
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.52E-009 
 Octanol/air (Koa) model: 1.73E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.27E-007 
 Mackay model : 2.81E-007 
 Octanol/air (Koa) model: 1.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.9129 E-12 cm3/molecule-sec
 Half-Life = 11.717 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.04E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.391E-007 L/mol-sec
 Kb Half-Life at pH 8: 6.477E+004 years 
 Kb Half-Life at pH 7: 6.477E+005 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.979 (BCF = 9.519)
 log Kow used: 2.18 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.279 hours
 Half-Life from Model Lake : 151.9 hours (6.329 days)

 Removal In Wastewater Treatment:
 Total removal: 12.59 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.17 percent
 Total to Air: 10.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.9 281 1000 
 Water 26.6 900 1000 
 Soil 62.4 1.8e+003 1000 
 Sediment 0.13 8.1e+003 0 
 Persistence Time: 484 hr




 

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