ChemSpider 2D Image | TCEP | C6H12Cl3O4P

TCEP

  • Molecular FormulaC6H12Cl3O4P
  • Average mass285.490 Da
  • Monoisotopic mass283.953888 Da
  • ChemSpider ID7994

More details:






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

115-96-8 [RN]
204-118-5 [EINECS]
2-Chloroethanol phosphate (3:1)
G2OPO&O2GO2G [WLN]
Phosphate de tris(2-chloroéthyle) [French] [ACD/IUPAC Name]
Phosphoric acid, tris(2-chloroethyl) ester [ACD/Index Name]
TCBP
Tri(β-chloroethyl) phosphate
Tris-(2-chlorethyl)fosfat [Czech]
More...

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

119660_ALDRICH [DBID]
AI3-15023 [DBID]
BRN 1710938 [DBID]
C14445 [DBID]
CCRIS 1302 [DBID]
HSDB 2577 [DBID]
NCGC00091566-01 [DBID]
NCI-C60128 [DBID]
NSC 3213 [DBID]
NSC3213 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1740 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 115968; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      295.96 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115968; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1740 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 115968; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1747.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 150 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 115968; Active phase: OV-101; Carrier gas: He; Substrate: Chromosorb 750; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T.; Benoit, F.M., Gas chromatographic determination of trialkyl/aryl phosphates in drinking water, following isolation using macroreticular resin, J. Ass. Offic. Anal. Chem, 64(4), 1981, 991-998.) NIST Spectra nist ri
    • Retention Index (Linear):

      1776 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 115968; 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
      1777 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 115968; 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
      1781 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 115968; 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
      1782 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 115968; 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
      1766 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 115968; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 347.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 232.2±0.0 °C
Index of Refraction: 1.463
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.05
ACD/KOC (pH 5.5): 140.88
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.05
ACD/KOC (pH 7.4): 140.88
Polar Surface Area: 55 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 205.0±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) =  1.63
    Log Kow (Exper. database match) =  1.44
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000391  (Modified Grain method)
    MP  (exp database):  -35 deg C
    BP  (exp database):  330 deg C
    VP  (exp database):  6.13E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  877.9
       log Kow used: 1.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7000 mg/L ( deg C)
        Exper. Ref:  MUIR,DCG (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5596.7 mg/L
    Wat Sol (Exper. database match) =  7000.00
       Exper. Ref:  MUIR,DCG (1984)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (exp database)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5914
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2025  (months      )
   Biowin4 (Primary Survey Model) :   3.5994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3173
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4751
 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):  8.17 Pa (0.0613 mm Hg)
  Log Koa (Koawin est  ): 7.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-007 
       Octanol/air (Koa) model:  6.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-005 
       Mackay model           :  2.94E-005 
       Octanol/air (Koa) model:  0.000519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9884 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.9
      Log Koc:  2.478 

 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 = -0.371 (BCF = 0.4254)
       log Kow used: 1.44 (expkow database)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+004  hours   (1617 days)
    Half-Life from Model Lake : 4.234E+005  hours   (1.764E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.176           11.7         1000       
   Water     38.2            1.44e+003    1000       
   Soil      61.5            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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