ChemSpider 2D Image | (2,4,5-Trichlorophenyl)hydrazine | C6H5Cl3N2

(2,4,5-Trichlorophenyl)hydrazine

  • Molecular FormulaC6H5Cl3N2
  • Average mass211.476 Da
  • Monoisotopic mass209.951828 Da
  • ChemSpider ID1155522

More details:

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

(2,4,5-Trichlorophenyl)hydrazine [ACD/IUPAC Name]
(2,4,5-Trichlorophényl)hydrazine [French] [ACD/IUPAC Name]
(2,4,5-Trichlorphenyl)hydrazin [German] [ACD/IUPAC Name]
Hydrazine, (2,4,5-trichlorophenyl)- [ACD/Index Name]
(2,4,5-Trichloro-phenyl)-hydrazine
1-(2,4,5-trichlorophenyl)hydrazine
14763-27-0 [RN]
MFCD02656463 [MDL number]
Uncharged structure must be alone
VS-07169

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

ZINC01234997 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 288.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 128.2±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: 3.59
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.56
    ACD/KOC (pH 5.5): 1518.36
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.78
    ACD/KOC (pH 7.4): 1581.19
    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 =   2.5581 E-12 cm3/molecule-sec
      Half-Life =     4.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.174 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          100          1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.17            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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