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ChemSpider 2D Image | 6-(2,4-Dichlorobenzyl)-3(2H)-pyridazinethione | C11H8Cl2N2S

6-(2,4-Dichlorobenzyl)-3(2H)-pyridazinethione

  • Molecular FormulaC11H8Cl2N2S
  • Average mass271.166 Da
  • Monoisotopic mass269.978516 Da
  • ChemSpider ID2045436

More details:

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

3(2H)-Pyridazinethione, 6-[(2,4-dichlorophenyl)methyl]- [ACD/Index Name]
6-(2,4-Dichlorbenzyl)-3(2H)-pyridazinthion [German] [ACD/IUPAC Name]
6-(2,4-Dichlorobenzyl)-3(2H)-pyridazinethione [ACD/IUPAC Name]
6-(2,4-Dichlorobenzyl)-3(2H)-pyridazinethione [French] [ACD/IUPAC Name]
241132-58-1 [RN]
6-(2,4-dichlorobenzyl)-3-pyridazinethiol
6-(2,4-dichlorobenzyl)-3-pyridazinylhydrosulfide
6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
MFCD00140714 [MDL number]

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

ZINC03052260 [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: 396.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.6±30.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 280.94
    ACD/KOC (pH 5.5): 1968.65
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 256.43
    ACD/KOC (pH 7.4): 1796.90
    Polar Surface Area: 56 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 189.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.48E-007 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):  9.733
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.216E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3083
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1119  (months      )
   Biowin4 (Primary Survey Model) :   3.0573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1009
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5236
 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):  7.31E-005 Pa (5.48E-007 mm Hg)
  Log Koa (Koawin est  ): 8.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  7.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.00619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7244 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3888
      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 = 2.246 (BCF = 176)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1849  hours   (77.03 days)
    Half-Life from Model Lake : 2.031E+004  hours   (846.1 days)

 Removal In Wastewater Treatment:
    Total removal:              22.97  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0539          2.08         1000       
   Water     13.3            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  2.63            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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