ChemSpider 2D Image | Zalospirone | C24H29N5O2

Zalospirone

  • Molecular FormulaC24H29N5O2
  • Average mass419.519 Da
  • Monoisotopic mass419.232117 Da
  • ChemSpider ID143768
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2R,6S,7S,8S,11R)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3,5-dion [German] [ACD/IUPAC Name]
(1S,2R,6S,7S,8S,11R)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione [ACD/IUPAC Name]
(1S,2R,6S,7S,8S,11R)-4-{4-[4-(2-Pyrimidinyl)-1-pipérazinyl]butyl}-4-azatétracyclo[5.4.2.02,6.08,11]tridéca-9,12-diène-3,5-dione [French] [ACD/IUPAC Name]
4,7-Etheno-1H-cyclobut[f]isoindole-1,3(2H)-dione, 3a,4,4a,6a,7,7a-hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,4aR,6aS,7S,7aS)- [ACD/Index Name]
WY-47,846
Zalospirona [Spanish]
Zalospirone [Wiki]
Zalospironum [Latin]
(1R,2R,6S,7S,8S,11R)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
114298-18-9 [RN]
More...

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

CID163925 [DBID]
UNII:0449O95Z1J [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.6±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 7.89
ACD/KOC (pH 7.4): 121.04
Polar Surface Area: 70 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 330.1±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) =  1.91
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-011 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):  68.54
       log Kow used: 1.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.304 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 :   5.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.187E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (exp database)
  Log Kaw used:  -11.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1373
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7625  (months      )
   Biowin4 (Primary Survey Model) :   2.6665  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3050
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0334
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 13.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  6.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.2336 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.565 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   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    :  4.043E+004
      Log Koc:  4.607 

 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 = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (expkow database)

 Volatilization from Water:
    Henry LC:  5.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+010  hours   (9.253E+008 days)
    Half-Life from Model Lake : 2.423E+011  hours   (1.009E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0104          0.381        1000       
   Water     31.8            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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