ChemSpider 2D Image | cis-N-[4-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]butyl]-1,2-cyclohexanedicarboximide | C24H32N4O2S

cis-N-[4-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]butyl]-1,2-cyclohexanedicarboximide

  • Molecular FormulaC24H32N4O2S
  • Average mass440.602 Da
  • Monoisotopic mass440.224609 Da
  • ChemSpider ID16737064
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aR,7aS)-2-{4-[4-(1H-2,3-Benzothiazin-4-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
(3aR,7aS)-2-{4-[4-(1H-2,3-Benzothiazin-4-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
(3aR,7aS)-2-{4-[4-(1H-2,3-Benzothiazin-4-yl)-1-pipérazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
(3aR,7aS)-2-{4-[4-(1H-2,3-Benzothiazin-4-yl)piperazin-1-yl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione
150915-41-6 [RN]
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1H-2,3-benzothiazin-4-yl)-1-piperazinyl]butyl]hexahydro-, (3aR,7aS)- [ACD/Index Name]
cis-N-[4-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]butyl]-1,2-cyclohexanedicarboximide
Lullan [Trade name]
(3aR,7aS)-2-{4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione
1177730-01-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 648.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.2±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 124.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 21.20
ACD/KOC (pH 7.4): 247.40
Polar Surface Area: 82 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 322.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-015  (Modified Grain method)
    Subcooled liquid VP: 2.5E-012 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):  0.6328
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1290.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -14.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1277
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7181  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6375  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3439
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5680
 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):  3.33E-010 Pa (2.5E-012 mm Hg)
  Log Koa (Koawin est  ): 18.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+003 
       Octanol/air (Koa) model:  1.77E+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 = 362.6772 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.234 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    :  2.232E+006
      Log Koc:  6.349 

 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 = 2.399 (BCF = 250.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.382E+013  hours   (1.409E+012 days)
    Half-Life from Model Lake : 3.689E+014  hours   (1.537E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.45e-005       0.708        1000       
   Water     4.04            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.1e+003 hr




                    

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