ChemSpider 2D Image | 8-{3-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]propoxy}-8-azaspiro[4.5]decane-7,9-dione | C23H30N4O3S

8-{3-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]propoxy}-8-azaspiro[4.5]decane-7,9-dione

  • Molecular FormulaC23H30N4O3S
  • Average mass442.574 Da
  • Monoisotopic mass442.203857 Da
  • ChemSpider ID2339228

More details:

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

8-{3-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]propoxy}-8-azaspiro[4.5]decan-7,9-dion [German] [ACD/IUPAC Name]
8-{3-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]propoxy}-8-azaspiro[4.5]decane-7,9-dione [ACD/IUPAC Name]
8-{3-[4-(1,2-Benzothiazol-3-yl)-1-pipérazinyl]propoxy}-8-azaspiro[4.5]décane-7,9-dione [French] [ACD/IUPAC Name]
8-{3-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]propoxy}-8-azaspiro[4.5]decane-7,9-dione
8-Azaspiro[4.5]decane-7,9-dione, 8-[3-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]propoxy]- [ACD/Index Name]
118856-18-1 [RN]
8-((3-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)propyl)oxy)-8-azaspiro(4.5)decane-7,9-dione
8-[3-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-azaspiro[4.5]decane-7,9-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL276175/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.5±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.58
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 55.28
ACD/KOC (pH 7.4): 358.61
Polar Surface Area: 94 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 330.8±5.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-015  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  9.116
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.56 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 :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0576
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4994  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4798  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3282
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1517
 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):  4.08E-010 Pa (3.06E-012 mm Hg)
  Log Koa (Koawin est  ): 17.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+003 
       Octanol/air (Koa) model:  1.97E+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 = 341.3806 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.559 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    :  2.675E+006
      Log Koc:  6.427 

 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 = 1.338 (BCF = 21.77)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.057E+013  hours   (3.774E+012 days)
    Half-Life from Model Lake :  9.88E+014  hours   (4.117E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       2.09e-005       0.752        1000       
   Water     10.1            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.28e+003 hr

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