ChemSpider 2D Image | 2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}-1-isoindolinone | C23H26N4OS

2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}-1-isoindolinone

  • Molecular FormulaC23H26N4OS
  • Average mass406.544 Da
  • Monoisotopic mass406.182739 Da
  • ChemSpider ID8222515

More details:






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

1H-Isoindol-1-one, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]-2,3-dihydro- [ACD/Index Name]
2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}-1-isoindolinon [German] [ACD/IUPAC Name]
2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}-1-isoindolinone [ACD/IUPAC Name]
2-{4-[4-(1,2-Benzothiazol-3-yl)-1-pipérazinyl]butyl}-1-isoindolinone [French] [ACD/IUPAC Name]
2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindol-1-one
2-{4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl}isoindolin-1-one
155288-46-3 [RN]
1H-Isoindol-1-one,2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]-2,3-dihydro-
2-(4-(4-(1,2-benzisothiazol-3-yl)piperazin-1-yl)butyl)-1-isoindolinone
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-2,3-dihydro-isoindol-1-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 59.77
ACD/KOC (pH 7.4): 367.54
Polar Surface Area: 68 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 322.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-013  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  4.728
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.029E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3536
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7369  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2538
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0284
 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):  3.03E-008 Pa (2.27E-010 mm Hg)
  Log Koa (Koawin est  ): 19.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.1 
       Octanol/air (Koa) model:  4.35E+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 = 348.8239 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.077 Min
   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    :  1.425E+006
      Log Koc:  6.154 

 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 = 1.798 (BCF = 62.83)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.919E+014  hours   (2.05E+013 days)
    Half-Life from Model Lake : 5.366E+015  hours   (2.236E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       3.05e-008       0.736        1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr




                    

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