ChemSpider 2D Image | Trichloroacetonitrile | C2Cl3N

Trichloroacetonitrile

  • Molecular FormulaC2Cl3N
  • Average mass144.387 Da
  • Monoisotopic mass142.909637 Da
  • ChemSpider ID13861934

More details:






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

2,2,2-trichloroacetonitrile
545-06-2 [RN]
Acetonitrile, 2,2,2-trichloro- [ACD/Index Name]
Trichloracetonitril [German] [ACD/IUPAC Name]
Trichloroacetonitrile [ACD/IUPAC Name] [Wiki]
Trichloroacétonitrile [French] [ACD/IUPAC Name]
UNII:6397DL8869
[545-06-2]
2,2,2-Trichloro-acetonitrile
2,2,2-trichloroethanenitrile
More...

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

442821_SUPELCO [DBID]
6397DL8869 [DBID]
91080_FLUKA [DBID]
AI3-28759 [DBID]
BRN 0605572 [DBID]
CCRIS 2671 [DBID]
NCGC00091762-01 [DBID]
NSC 66405 [DBID]
NSC66405 [DBID]
T53805_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to slightly yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but water sensitive. Incompatible with acids,water, steam. May hydrolyze in alkali or acid conditions.Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 250 mg kg-1, IVN-MUS LD50 56 mg kg-1, SKN-RBT LD50 900 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-51/53 Alfa Aesar A10565
      45-61 Alfa Aesar A10565
      6.1 Alfa Aesar A10565
      Danger Alfa Aesar A10565
      DANGER: OXIDIZER, CORROSIVE, burns skin and eyes Alfa Aesar A10565
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10565
      H301-H311-H331-H411 Alfa Aesar A10565
      IRRITANT Matrix Scientific 084155
      P261-P280-P301+P310-P361-P405-P501a Alfa Aesar A10565
      R21,R23/25,R34/R51 SynQuest 3137-4-X0, 57394
      S13,S23,S24/25,S26,S36/37/39,S45,S61 SynQuest 3137-4-X0, 57394
      Safety glasses, adequate ventilation. If gloves are worn,PVA is recommended. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Lachrymator/Corrosive/Harmful/Dangerous for environment SynQuest 3137-4-X0, 57394
      Toxic/Lachrymatory SynQuest 3137-4-X0
  • Gas Chromatography
    • Retention Index (Kovats):

      853 (estimated with error: 89) NIST Spectra mainlib_229856, replib_118851, replib_4001
      662 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 545062; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      667.7 (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: 545062; 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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 85.7±0.0 °C at 760 mmHg
Vapour Pressure: 68.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 10.5±20.2 °C
Index of Refraction: 1.489
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.85
ACD/KOC (pH 5.5): 442.14
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.85
ACD/KOC (pH 7.4): 442.14
Polar Surface Area: 24 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 89.1±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) =  1.21
    Log Kow (Exper. database match) =  2.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  68.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -42 deg C
    BP  (exp database):  85.7 deg C
    VP  (exp database):  7.41E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  715.4
       log Kow used: 2.09 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (exp database)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.1572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0661  (months      )
   Biowin4 (Primary Survey Model) :   3.1190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4251
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4579
 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):  9.88E+003 Pa (74.1 mm Hg)
  Log Koa (Koawin est  ): 6.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-010 
       Octanol/air (Koa) model:  5.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-008 
       Mackay model           :  2.43E-008 
       Octanol/air (Koa) model:  4.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 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 = 0.909 (BCF = 8.115)
       log Kow used: 2.09 (expkow database)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      526.2  hours   (21.93 days)
    Half-Life from Model Lake :       5842  hours   (243.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            1e+005       1000       
   Water     26.9            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

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