ChemSpider 2D Image | perospirone | C23H30N4O2S

perospirone

  • Molecular FormulaC23H30N4O2S
  • Average mass426.575 Da
  • Monoisotopic mass426.208954 Da
  • ChemSpider ID103202

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
(3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
(3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-pipérazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
(3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione
(3aR,7aS)-rel-2-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-1H-isoindole-1,3(2H)-dione
1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, (3aR,7aS)-rel-
1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, cis-
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, (3aR,7aS)- [ACD/Index Name]
N303OK87DT
perospirone [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7237 [DBID]
SM-9018 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 585.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 119.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 42.30
    ACD/KOC (pH 7.4): 287.70
    Polar Surface Area: 85 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 340.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-015  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  3.209
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.29 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 :   4.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1339
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7469  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6563  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3134
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4726
 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):  7.67E-010 Pa (5.75E-012 mm Hg)
  Log Koa (Koawin est  ): 18.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+003 
       Octanol/air (Koa) model:  2.56E+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 = 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    :  1.21E+006
      Log Koc:  6.083 

 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 = 1.837 (BCF = 68.77)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+013  hours   (1.079E+012 days)
    Half-Life from Model Lake : 2.825E+014  hours   (1.177E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.7e-005        0.708        1000       
   Water     5.39            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.337           3.89e+004    0          
     Persistence Time: 7.22e+003 hr

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