ChemSpider 2D Image | [5-(4-Fluorophenyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-yl][4-(2-methoxyphenyl)-1-piperazinyl]methanone | C22H23FN4O4S

[5-(4-Fluorophenyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-yl][4-(2-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC22H23FN4O4S
  • Average mass458.506 Da
  • Monoisotopic mass458.142395 Da
  • ChemSpider ID20331828

More details:

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

[5-(4-Fluorophenyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-yl][4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[5-(4-Fluorophényl)-2-méthyl-1,1-dioxydo-2H-1,2,6-thiadiazin-3-yl][4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[5-(4-Fluorphenyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-yl][4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [5-(4-fluorophenyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-yl][4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
[5-(4-Fluoro-phenyl)-2-methyl-1,1-dioxo-1,2-dihydro-1λ*6*-[1,2,6]thiadiazin-3-yl]-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
5-(4-fluorophenyl)-3-{[4-(2-methoxyphenyl)piperazinyl]carbonyl}-2-methyl-1,2,6-thiadiazine-1,1-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 349.9±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 120.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.51
ACD/KOC (pH 5.5): 132.96
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.51
ACD/KOC (pH 7.4): 133.02
Polar Surface Area: 91 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 334.7±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.3E-011 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):  0.003751
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.327E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -12.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1439
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2459
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1048
 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):  1.24E-008 Pa (9.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  5.93E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.8329 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.593E+004
      Log Koc:  4.880 

 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 = 4.300 (BCF = 1.995e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.005E+011  hours   (1.669E+010 days)
    Half-Life from Model Lake :  4.37E+012  hours   (1.821E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       5.01e-005       1.3          1000       
   Water     0.813           4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  43.7            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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