ChemSpider 2D Image | dbcp | C3H5Br2Cl

dbcp

  • Molecular FormulaC3H5Br2Cl
  • Average mass236.333 Da
  • Monoisotopic mass233.844635 Da
  • ChemSpider ID7008

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

1,2-Dibrom-3-chlorpropan [German] [ACD/IUPAC Name]
1,2-Dibrom-3-chlor-propan [German]
1,2-Dibromo-3-chloropropane [ACD/IUPAC Name]
1,2-Dibromo-3-chloropropane [French] [ACD/IUPAC Name]
67708-83-2 [RN]
dbcp
Propane, 1,2-dibromo-3-chloro- [ACD/Index Name]
1, 2-Dibrom-3-chlor-propan
1, 2-Dibromo-3-cloro-propano
1,2-Dibrom-3-chlor-propan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36782_RIEDEL [DBID]
676713_ALDRICH [DBID]
AI3-18445 [DBID]
BBC 12 [DBID]
BRN 1732077 [DBID]
C14336 [DBID]
Caswell No. 287 [DBID]
CCRIS 215 [DBID]
EPA Pesticide Chemical Code 011301 [DBID]
HSDB 1629 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Dense yellow or amber liquid with a pungent odor at high concentrations. [pesticide] [Note: A solid below 43F.] NIOSH TX8750000
    • Safety:

      R23/24/25,R36,R45,R46,R60,R61 SynQuest 1100-D-12, 8828
      S13,S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 1100-D-12, 8828
      TOXIC Matrix Scientific 004547
      Toxic/Irritant SynQuest 1100-D-12, 8828
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TX8750000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TX8750000
    • Symptoms:

      Irritation eyes, skin, nose, throat; drowsiness; nausea, vomiting; pulmonary edema; liver, kidney injury; sterility; [potential occupational carcinogen] NIOSH TX8750000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys, spleen, reproductive system, digestive system Cancer Site [in animals: cancer of the nasal cavity, tongue, pharynx, lungs, stoma ch, adrenal & mammary glands] NIOSH TX8750000
    • Incompatibility:

      Chemically-active metals such as aluminum, magnesium & tin alloys [Note: Corrosive to metals.] NIOSH TX8750000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH TX8750000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1044] TWA 0.001 ppm NIOSH TX8750000
  • Gas Chromatography
    • Retention Index (Kovats):

      1073 (estimated with error: 89) NIST Spectra mainlib_291261, replib_228904, replib_11295
      1089.72 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 96128; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1100.14 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 96128; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1070.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 96128; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1060.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 96128; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1036 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96128; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1042.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 96128; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1046.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 96128; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1063.2 (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: 96128; 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
      1089.2 (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: 15 K/min; Start T: 57 C; End T: 290 C; End time: 15 min; Start time: 1.5 min; CAS no: 96128; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Haib, J.; Hofer, I.; Renaud, J.-M., Analysis of multiple pesticide residues in tobacco using pressurized liquid extraction, automated solid-phase extraction clean-up and gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 1020, 2003, 173-187.) NIST Spectra nist ri
      1685.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 96128; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1657 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 96128; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
    • Retention Index (Linear):

      1033.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 96128; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1092.41 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 96128; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1095.64 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 96128; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri

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

Density: 2.0±0.1 g/cm3
Boiling Point: 198.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 80.5±11.9 °C
Index of Refraction: 1.536
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.88
ACD/KOC (pH 5.5): 674.52
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.88
ACD/KOC (pH 7.4): 674.52
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 116.2±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) =  2.68
    Log Kow (Exper. database match) =  2.96
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  6 deg C
    BP  (exp database):  196 deg C
    VP  (exp database):  5.80E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  83.4
       log Kow used: 2.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1230 mg/L (20 deg C)
        Exper. Ref:  MUNNECKE,DE & VANGUNDY,SD (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.85 mg/L
    Wat Sol (Exper. database match) =  1230.00
       Exper. Ref:  MUNNECKE,DE & VANGUNDY,SD (1979)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-004  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
   Exper Database: 1.47E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (exp database)
  Log Kaw used:  -2.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4313
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4257
 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):  77.3 Pa (0.58 mm Hg)
  Log Koa (Koawin est  ): 5.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-008 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-006 
       Mackay model           :  3.1E-006 
       Octanol/air (Koa) model:  2.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3735 E-12 cm3/molecule-sec
      Half-Life =    28.636 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.080E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.612  years  
  Kb Half-Life at pH 7:      36.124  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.579 (BCF = 37.95)
       log Kow used: 2.96 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.692  hours
    Half-Life from Model Lake :      212.8  hours   (8.867 days)

 Removal In Wastewater Treatment:
    Total removal:              11.71  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.04  percent
    Total to Air:                6.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.04            590          1000       
   Water     15.4            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.321           8.1e+003     0          
     Persistence Time: 877 hr




                    

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