ChemSpider 2D Image | I-BCP | C3H6BrCl

I-BCP

  • Molecular FormulaC3H6BrCl
  • Average mass157.437 Da
  • Monoisotopic mass155.934128 Da
  • ChemSpider ID7715

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

109-70-6 [RN]
1-Brom-3-chlorpropan [German] [ACD/IUPAC Name]
1-Bromo-3-chloropropane [ACD/IUPAC Name]
1-Bromo-3-chloropropane [French] [ACD/IUPAC Name]
203-697-1 [EINECS]
I-BCP
MFCD00000998 [MDL number]
Propane, 1-bromo-3-chloro- [ACD/Index Name]
Trimethylene bromochloride
TRIMETHYLENE CHLOROBROMIDE
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KA4WR2LS00 [DBID]
36578_RIEDEL [DBID]
B62404_ALDRICH [DBID]
B9673_SIGMA [DBID]
BRN 0605278 [DBID]
CCRIS 6536 [DBID]
HSDB 5394 [DBID]
NSC 9183 [DBID]
NSC9183 [DBID]
UN2688 [DBID]
More...
  • 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
      H302-H332-H412 Alfa Aesar A11395
      P261-P273-P304+P340-P301+P312-P312-P501a Alfa Aesar A11395
      Warning Alfa Aesar A11395
  • 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, version: 14.00

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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