ChemSpider 2D Image | 1-[4-(2-Chloro-5-methylphenyl)-1-piperazinyl]-4-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-3-methyl-1-butanone | C23H27ClN4O3S

1-[4-(2-Chloro-5-methylphenyl)-1-piperazinyl]-4-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-3-methyl-1-butanone

  • Molecular FormulaC23H27ClN4O3S
  • Average mass475.004 Da
  • Monoisotopic mass474.149231 Da
  • ChemSpider ID2595386

More details:

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

1-[4-(2-Chlor-5-methylphenyl)-1-piperazinyl]-4-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-[4-(2-Chloro-5-methylphenyl)-1-piperazinyl]-4-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-3-methyl-1-butanone [ACD/IUPAC Name]
1-[4-(2-Chloro-5-méthylphényl)-1-pipérazinyl]-4-(1,1-dioxydo-4H-1,2,4-benzothiadiazin-3-yl)-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[4-(2-chloro-5-methylphenyl)-1-piperazinyl]-4-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-3-methyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 705.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.6±35.7 °C
Index of Refraction: 1.660
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.96
ACD/KOC (pH 5.5): 986.39
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.90
ACD/KOC (pH 7.4): 976.63
Polar Surface Area: 90 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 344.6±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-016  (Modified Grain method)
    Subcooled liquid VP: 2.7E-013 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):  1.333
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1648
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7376  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5843
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2000
 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):  3.6E-011 Pa (2.7E-013 mm Hg)
  Log Koa (Koawin est  ): 17.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+004 
       Octanol/air (Koa) model:  1.63E+005 
   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 = 178.4995 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.07E+005
      Log Koc:  5.610 

 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 = 1.906 (BCF = 80.48)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+013  hours   (6.028E+011 days)
    Half-Life from Model Lake : 1.578E+014  hours   (6.576E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00114         1.44         1000       
   Water     5.32            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.414           3.89e+004    0          
     Persistence Time: 6.99e+003 hr

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