ChemSpider 2D Image | Fluthiacet-methyl | C15H15ClFN3O3S2

Fluthiacet-methyl

  • Molecular FormulaC15H15ClFN3O3S2
  • Average mass403.879 Da
  • Monoisotopic mass403.022736 Da
  • ChemSpider ID84443
  • Double-bond stereo - Double-bond stereo


More details:






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

({2-Chloro-4-fluoro-5-[(Z)-(3-oxotétrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidène)amino]phényl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
[(2-Chloro-4-fluoro-5-{[(1Z)-3-oxotétrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidène]amino}phényl)sulfanyl]acétate de méthyle
[2-chloro-4-fluoro-5-(5,6,7,8-tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylideneamino)phenyl]thioacetate
117337-19-6 [RN]
acetic acid, [[2-chloro-4-fluoro-5-[[(1Z)-tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino]phenyl]thio]-, methyl ester
Acetic acid, 2-[[2-chloro-4-fluoro-5-[[(1Z)-tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino]phenyl]thio]-, methyl ester [ACD/Index Name]
Fluthiacet methyl
Fluthiacet-methyl [BSI] [ISO]
Methyl ((2-chloro-4-fluoro-5-((tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino)phenyl)thio)acetate
Methyl ({2-chloro-4-fluoro-5-[(Z)-(3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl}sulfanyl)acetate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10908 [DBID]
CGA 248757 [DBID]
HSDB 7270 [DBID]
KIH 9201 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 503.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.46
ACD/KOC (pH 5.5): 1253.56
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.46
ACD/KOC (pH 7.4): 1253.56
Polar Surface Area: 113 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 256.2±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) =  2.59
    Log Kow (Exper. database match) =  3.77
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    MP  (exp database):  106 deg C
    VP  (exp database):  3.31E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 2.09E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.748
       log Kow used: 3.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.85 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3082 mg/L
    Wat Sol (Exper. database match) =  0.85
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-015  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.07E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.628E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (exp database)
  Log Kaw used:  -7.072  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2630
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8333  (months      )
   Biowin4 (Primary Survey Model) :   3.3421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0231
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1188
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 10.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7538 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.961E+004
      Log Koc:  4.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.203 (BCF = 159.6)
       log Kow used: 3.77 (expkow database)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.684E+005  hours   (2.368E+004 days)
    Half-Life from Model Lake : 6.201E+006  hours   (2.584E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0417          7.61         1000       
   Water     9.85            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  1.67            1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

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