ChemSpider 2D Image | Tandospirone | C21H29N5O2

Tandospirone

  • Molecular FormulaC21H29N5O2
  • Average mass383.487 Da
  • Monoisotopic mass383.232117 Da
  • ChemSpider ID82421
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(1R*,2S*,3R*,4S*)-N-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-2,3-bicyclo[2.2.1]heptanedicarboximide
(1R,2S,6R,7S)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-{4-[4-(2-Pyrimidinyl)-1-pipérazinyl]butyl}-4-azatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
(3aa,4b,7b,7aa)-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione
(3aR,4S,7R,7aS)-2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
190230I669
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)- [ACD/Index Name]
6332
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SM 3997 [DBID]
SM-3997 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.09
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 13.58
ACD/KOC (pH 7.4): 178.72
Polar Surface Area: 70 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 309.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  109.6
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  771.14 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 :   6.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.296E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -11.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1545
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8421  (months      )
   Biowin4 (Primary Survey Model) :   2.7184  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1882
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1782
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 13.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  5.73 
   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 = 176.7260 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 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    :  6443
      Log Koc:  3.809 

 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 = 0.696 (BCF = 4.963)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+010  hours   (7.057E+008 days)
    Half-Life from Model Lake : 1.848E+011  hours   (7.698E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00296         1.45         1000       
   Water     27.8            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.67e+003 hr




                    

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