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ChemSpider 2D Image | 4-{4-[4-(2-Chlorophenyl)-1-piperazinyl]-4-oxobutyl}-2H-1,4-benzothiazin-3(4H)-one | C22H24ClN3O2S

4-{4-[4-(2-Chlorophenyl)-1-piperazinyl]-4-oxobutyl}-2H-1,4-benzothiazin-3(4H)-one

  • Molecular FormulaC22H24ClN3O2S
  • Average mass429.963 Da
  • Monoisotopic mass429.127777 Da
  • ChemSpider ID2801142

More details:

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

2H-1,4-Benzothiazin-3(4H)-one, 4-[4-[4-(2-chlorophenyl)-1-piperazinyl]-4-oxobutyl]- [ACD/Index Name]
4-{4-[4-(2-Chlorophenyl)-1-piperazinyl]-4-oxobutyl}-2H-1,4-benzothiazin-3(4H)-one [ACD/IUPAC Name]
4-{4-[4-(2-Chlorophényl)-1-pipérazinyl]-4-oxobutyl}-2H-1,4-benzothiazin-3(4H)-one [French] [ACD/IUPAC Name]
4-{4-[4-(2-Chlorphenyl)-1-piperazinyl]-4-oxobutyl}-2H-1,4-benzothiazin-3(4H)-on [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 771.44
ACD/KOC (pH 5.5): 4057.75
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 771.74
ACD/KOC (pH 7.4): 4059.31
Polar Surface Area: 69 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 328.3±3.0 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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  6.025
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.409E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5755
   Biowin2 (Non-Linear Model)     :   0.1243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6792  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0798
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0623
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 16.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  4.25E+003 
   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 = 111.7199 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 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    :  1.308E+005
      Log Koc:  5.117 

 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 = 1.572 (BCF = 37.28)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.635E+011  hours   (4.015E+010 days)
    Half-Life from Model Lake : 1.051E+013  hours   (4.38E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       3.52e-005       2.3          1000       
   Water     7.19            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.178           3.89e+004    0          
     Persistence Time: 6.33e+003 hr

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