ChemSpider 2D Image | 2,4,6-Trichlorphenylhydrazine | C6H5Cl3N2

2,4,6-Trichlorphenylhydrazine

  • Molecular FormulaC6H5Cl3N2
  • Average mass211.476 Da
  • Monoisotopic mass209.951828 Da
  • ChemSpider ID71559

More details:






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

(2,4,6-Trichlorophenyl)hydrazine [ACD/IUPAC Name]
(2,4,6-Trichlorophényl)hydrazine [French] [ACD/IUPAC Name]
(2,4,6-Trichlorphenyl)hydrazin [German] [ACD/IUPAC Name]
2,4,6-Trichlorophenylhydrazine
2,4,6-Trichlorphenylhydrazine
529-12-4 [RN]
5329-12-4 [RN]
Hydrazine, (2,4,6-trichlorophenyl)- [ACD/Index Name]
MFCD00025090 [MDL number]
(2,4,6-Trichloro-phenyl)-hydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04.12.5329 [DBID]
NSC 1869 [DBID]
NSC1869 [DBID]
ZINC00388223 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar B25669
      6.1 Alfa Aesar B25669
      9-26-36/37 Alfa Aesar B25669
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B25669
      H302-H312-H332-H315-H319-H335 Alfa Aesar B25669
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25669
      Warning Alfa Aesar B25669
  • Gas Chromatography
    • Retention Index (Kovats):

      1675 (estimated with error: 89) NIST Spectra mainlib_236434, replib_75269
      1654 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 5329124; Active phase: HP-5; Data type: Kovats RI; Authors: Lehmpuhl, D.W.; Birks, J.W., New gas chromatographic-electron-capture detection method for the determination of atmospheric aldehydes and ketones based on cartridge sampling and derivatization with 2,4,6-trichlorophenylhydrazine, J. Chromatogr. A, 740, 1996, 71-81.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1654 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5329124; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Carbonyls for GC Analysis, MArcel Dekker, Inc., New York - Basel, 2001, 233.) 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: 273.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 119.2±27.3 °C
Index of Refraction: 1.673
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.09
ACD/KOC (pH 5.5): 1040.26
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.40
ACD/KOC (pH 7.4): 1060.92
Polar Surface Area: 38 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 131.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00396 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):  178.7
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -6.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0996
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1120  (months      )
   Biowin4 (Primary Survey Model) :   3.0466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5616
 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):  0.528 Pa (0.00396 mm Hg)
  Log Koa (Koawin est  ): 9.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-006 
       Octanol/air (Koa) model:  0.000995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000205 
       Mackay model           :  0.000454 
       Octanol/air (Koa) model:  0.0738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1120 E-12 cm3/molecule-sec
      Half-Life =     9.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   115.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.1
      Log Koc:  2.583 

 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 = 1.400 (BCF = 25.14)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.628E+005  hours   (1.095E+004 days)
    Half-Life from Model Lake : 2.867E+006  hours   (1.195E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0172          231          1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.17            1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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