ChemSpider 2D Image | BROMOCYCLEN | C8H5BrCl6

BROMOCYCLEN

  • Molecular FormulaC8H5BrCl6
  • Average mass393.747 Da
  • Monoisotopic mass389.770569 Da
  • ChemSpider ID14826

More details:

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

1715-40-8 [RN]
216-996-7 [EINECS]
5- Bromomethyl-1,2,3,4,7,7-hexachloro-2-norbornene
5-(Brommethyl)-1,2,3,4,7,7-hexachlorbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
5-(Bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-(Bromométhyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-2-ene, 5-(bromomethyl)-1,2,3,4,7,7-hexachloro- [ACD/Index Name]
BROMOCYCLEN
MFCD00151378
(-)-5-ENDO-BROMOMETHYL-1,2,3,4,7,7-HEXACHLORO-2-NORBORNENE
More...

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

33398_RIEDEL [DBID]
AI3-23393 [DBID]
Caswell No. 116 [DBID]
EPA Pesticide Chemical Code 008705 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1927 (estimated with error: 89) NIST Spectra mainlib_187437, replib_53643

    • Retention Index (Normal Alkane):

      1817.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 1715408; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1834.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 1715408; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 372.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 206.5±16.6 °C
Index of Refraction: 1.626
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4983.10
ACD/KOC (pH 5.5): 15426.32
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4983.10
ACD/KOC (pH 7.4): 15426.32
Polar Surface Area: 0 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 201.2±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) =  6.13
    Log Kow (Exper. database match) =  5.90
       Exper. Ref:  GEYER,HJ ET AL (2000)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00023  (Modified Grain method)
    MP  (exp database):  77 deg C
    Subcooled liquid VP: 0.000717 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):  0.03063
       log Kow used: 5.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041831 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.890E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (exp database)
  Log Kaw used:  -2.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7062
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6825  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2511  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0716
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0500
 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):  0.0956 Pa (0.000717 mm Hg)
  Log Koa (Koawin est  ): 8.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-005 
       Octanol/air (Koa) model:  5.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.00452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5613 E-12 cm3/molecule-sec
      Half-Life =     2.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.594E+004
      Log Koc:  4.203 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.843 (BCF = 6966)
       log Kow used: 5.90 (expkow database)

 Volatilization from Water:
    Henry LC:  8.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.86  hours
    Half-Life from Model Lake :      339.4  hours   (14.14 days)

 Removal In Wastewater Treatment:
    Total removal:              91.70  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.82  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.215           55.9         1000       
   Water     1.65            4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  45.4            3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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