ChemSpider 2D Image | 5-[2-(2,6-Dichlorobenzylidene)hydrazino]-1H-1,2,4-triazole | C9H7Cl2N5

5-[2-(2,6-Dichlorobenzylidene)hydrazino]-1H-1,2,4-triazole

  • Molecular FormulaC9H7Cl2N5
  • Average mass256.091 Da
  • Monoisotopic mass255.007858 Da
  • ChemSpider ID2077818

More details:

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

5-[2-(2,6-Dichlorbenzyliden)hydrazino]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-[2-(2,6-Dichlorobenzylidene)hydrazino]-1H-1,2,4-triazole [ACD/IUPAC Name]
5-[2-(2,6-Dichlorobenzylidène)hydrazino]-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
Benzaldehyde, 2,6-dichloro-, 2-(1H-1,2,4-triazol-5-yl)hydrazone [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 456.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.82
ACD/KOC (pH 5.5): 1188.70
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.58
ACD/KOC (pH 7.4): 1195.16
Polar Surface Area: 66 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 162.7±7.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-007  (Modified Grain method)
    Subcooled liquid VP: 6.69E-006 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):  722
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3195.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -8.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2608
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2200  (months      )
   Biowin4 (Primary Survey Model) :   3.1476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0143
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3171
 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):  0.000892 Pa (6.69E-006 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2889 E-12 cm3/molecule-sec
      Half-Life =     2.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9514
      Log Koc:  3.978 

 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 = 0.636 (BCF = 4.323)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+007  hours   (6.1E+005 days)
    Half-Life from Model Lake : 1.597E+008  hours   (6.655E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000608        48.5         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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