ChemSpider 2D Image | 2-[(2Z)-2-(2-Butanylidene)hydrazino]-3,5,6-trichloropyridine | C9H10Cl3N3

2-[(2Z)-2-(2-Butanylidene)hydrazino]-3,5,6-trichloropyridine

  • Molecular FormulaC9H10Cl3N3
  • Average mass266.555 Da
  • Monoisotopic mass264.994019 Da
  • ChemSpider ID6350561

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2Z)-2-(2-Butanyliden)hydrazino]-3,5,6-trichlorpyridin [German] [ACD/IUPAC Name]
2-[(2Z)-2-(2-Butanylidene)hydrazino]-3,5,6-trichloropyridine [ACD/IUPAC Name]
2-[(2Z)-2-(2-Butanylidène)hydrazino]-3,5,6-trichloropyridine [French] [ACD/IUPAC Name]
2-Butanone, 2-(3,5,6-trichloro-2-pyridinyl)hydrazone, (2Z)- [ACD/Index Name]

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

ZINC06686140 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 327.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.5±30.7 °C
Index of Refraction: 1.592
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1319.45
ACD/KOC (pH 5.5): 5957.54
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1320.58
ACD/KOC (pH 7.4): 5962.68
Polar Surface Area: 37 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 189.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000415 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):  3.487
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.111E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -4.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0812
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7761  (months      )
   Biowin4 (Primary Survey Model) :   2.9484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0374
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0417
 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):  0.0553 Pa (0.000415 mm Hg)
  Log Koa (Koawin est  ): 9.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  0.00036 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5710 E-12 cm3/molecule-sec
      Half-Life =     6.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3893
      Log Koc:  3.590 

 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 = 2.671 (BCF = 468.9)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2391  hours   (99.64 days)
    Half-Life from Model Lake : 2.623E+004  hours   (1093 days)

 Removal In Wastewater Treatment:
    Total removal:              49.61  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.716           163          1000       
   Water     10.5            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  7.82            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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