ChemSpider 2D Image | bromophos-ethyl | C10H12BrCl2O3PS

bromophos-ethyl

  • Molecular FormulaC10H12BrCl2O3PS
  • Average mass394.049 Da
  • Monoisotopic mass391.880524 Da
  • ChemSpider ID19722

More details:

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

225-399-0 [EINECS]
4824-78-6 [RN]
4-Bromo-2,5-dichlorophenol O-ester with O,O-diethyl phosphorothioate
bromophos-ethyl [BSI] [ISO]
CVT4KYL79N
Ethyl bromophos
MFCD00055262
O-(4-Brom-2,5-dichlorphenyl)-O,O-diethylphosphorothioat [German] [ACD/IUPAC Name]
O-(4-Brom-2,5-dichlorphenyl)-O,O-diethylthiophosphat [German]
O-(4-Bromo-2,5-dichlorophenyl) O,O-diethyl phosphorothioate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2294153 [DBID]
ENT 27258 [DBID]
OMS 659 [DBID]
S 2225 [DBID]
AI3-27258 [DBID]
BRN 2294153 [DBID]
Caswell No. 114D [DBID]
CX 99 [DBID]
Enkt 27258 [DBID]
ENT 27,258 [DBID]
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  • Gas Chromatography

    • Retention Index (Kovats):

      2075 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 4824786; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      2097 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 4824786; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2080.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 4824786; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      2077.1 (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: 4824786; 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
      2096.8 (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: 4824786; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 4824786; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri
      2099.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 4824786; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2078.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.5 min) ^ 30 C/min -> 180 C ^ 10 C/min -> 275 C (15 min); CAS no: 4824786; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dabrowski, L.; Giergielewicz-Mozajska, H.; Biziuk, M.; Gaca, J.; Namiesnik, J., Some aspects of the analysis of environmental pollutants in sediments using pressurized liquid extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 957, 2002, 59-67.) NIST Spectra nist ri
      2099.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2.7min) => 25C/min =>173C(2min) =>2C/min =>195C=>25C/min =>270C; CAS no: 4824786; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Russo, M.V.; Campanella, L.; Avino, P., Determination of organophosphorus pesticide residues in human tissues by capillary gas chromatography-negative chemical ionization mass spectrometry analysis, J. Chromatogr. B, 780, 2002, 431-441.) NIST Spectra nist ri
      2087.9 (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: 4824786; 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

    • Retention Index (Linear):

      2097 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 4824786; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2105 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 4824786; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2134 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 4824786; Active phase: HP-5MS; Data type: Linear RI; Authors: Hankemeier, Th.; Rozenbrand, J.; Abhadur, M.; Vreuls, J.J.; Brinkman, U.A.Th., Data Correlation in On-Line Solid-Phase Extraction - Gas Chromatography - Atomic Emission / Mass Spectrometric Detection of Unknown Microcontaminants, Chromatographia, 48(3/4), 1998, 273-283.) NIST Spectra nist ri
      2135 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 4824786; Active phase: HP-5MS; Data type: Linear RI; Authors: Hankemeier, Th.; Rozenbrand, J.; Abhadur, M.; Vreuls, J.J.; Brinkman, U.A.Th., Data Correlation in On-Line Solid-Phase Extraction - Gas Chromatography - Atomic Emission / Mass Spectrometric Detection of Unknown Microcontaminants, Chromatographia, 48(3/4), 1998, 273-283.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 388.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 188.9±30.7 °C
Index of Refraction: 1.575
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13330.95
ACD/KOC (pH 5.5): 31200.68
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13330.95
ACD/KOC (pH 7.4): 31200.68
Polar Surface Area: 70 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 247.8±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) =  6.09
    Log Kow (Exper. database match) =  6.15
       Exper. Ref:  DeBruijn,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-006  (Modified Grain method)
    BP  (exp database):  122-33 @ 0 mm Hg deg C
    VP  (exp database):  4.60E-05 mm Hg at 30 deg C
    Subcooled liquid VP: 0.000176 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01865
       log Kow used: 6.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.44 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19811 mg/L
    Wat Sol (Exper. database match) =  0.44
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (exp database)
  Log Kaw used:  -3.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3987
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9329  (months      )
   Biowin4 (Primary Survey Model) :   3.2604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2605
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 9.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.000518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8413 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6829
      Log Koc:  3.834 

 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 = 4.036 (BCF = 1.085e+004)
       log Kow used: 6.15 (expkow database)

 Volatilization from Water:
    Henry LC:  1.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.89  hours   (3.037 days)
    Half-Life from Model Lake :      961.6  hours   (40.07 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0337          2.8          1000       
   Water     2.58            1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  61.7            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

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