ChemSpider 2D Image | 3-[(2,4-Dichlorobenzyl)sulfanyl]-1,6-dimethyl-1H-pyridazino[4,5-e][1,3,4]thiadiazin-5(6H)-one | C14H12Cl2N4OS2

3-[(2,4-Dichlorobenzyl)sulfanyl]-1,6-dimethyl-1H-pyridazino[4,5-e][1,3,4]thiadiazin-5(6H)-one

  • Molecular FormulaC14H12Cl2N4OS2
  • Average mass387.307 Da
  • Monoisotopic mass385.982971 Da
  • ChemSpider ID2079930

More details:






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

1H-Pyridazino[4,5-e][1,3,4]thiadiazin-5(6H)-one, 3-[[(2,4-dichlorophenyl)methyl]thio]-1,6-dimethyl- [ACD/Index Name]
3-[(2,4-Dichlorbenzyl)sulfanyl]-1,6-dimethyl-1H-pyridazino[4,5-e][1,3,4]thiadiazin-5(6H)-on [German] [ACD/IUPAC Name]
3-[(2,4-Dichlorobenzyl)sulfanyl]-1,6-dimethyl-1H-pyridazino[4,5-e][1,3,4]thiadiazin-5(6H)-one [ACD/IUPAC Name]
3-[(2,4-Dichlorobenzyl)sulfanyl]-1,6-diméthyl-1H-pyridazino[4,5-e][1,3,4]thiadiazin-5(6H)-one [French] [ACD/IUPAC Name]
3-[(2,4-dichlorobenzyl)thio]-1,6-dimethyl-5,6-dihydro-1H-pyridazino[4,5-e][1,3,4]thiadiazin-5-one
3-{[(2,4-dichlorophenyl)methyl]sulfanyl}-1,6-dimethyl-1H,5H,6H-pyridazino[4,5-e][1,3,4]thiadiazin-5-one
MFCD00098495

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

ZINC02143835 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 500.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.6±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 98.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.37
ACD/KOC (pH 5.5): 775.22
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.38
ACD/KOC (pH 7.4): 775.22
Polar Surface Area: 99 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 246.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-011  (Modified Grain method)
    Subcooled liquid VP: 7.74E-009 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):  23.04
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1983
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9301  (months      )
   Biowin4 (Primary Survey Model) :   2.9583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4455
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3818
 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):  1.03E-006 Pa (7.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  1.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7231 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.389 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.833E+005
      Log Koc:  5.263 

 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 = 1.285 (BCF = 19.29)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.002E+012  hours   (3.751E+011 days)
    Half-Life from Model Lake :  9.82E+013  hours   (4.092E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.22e-007       3.99         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr




                    

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