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Search term: ZYXHQIPQIKTEDI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | lusaperidone | C22H21N3O2

lusaperidone

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID2308142

More details:






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

214548-46-6 [RN]
2-methyl-3-(2-(1,2,3,4-tetrahydrobenzo(4,5)furo(3,2-c)pyridin-2-yl)ethyl)-4H-pyrido(1,2-a)pyrimidin-4-one
3-(2-(3,4-Dihydrobenzofuro(3,2-c)pyridin-2(1H)-yl)ethyl)-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one.
3-[2-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-yl)ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-yl)ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-[2-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-yl)éthyl]-2-méthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
3-[2-(3,4-Dihydrobenzofuro[3,2-c]pyridin-2(1H)-yl)ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-(3,4-dihydrobenzofuro[3,2-c]pyridin-2(1H)-yl)ethyl]-2-methyl- [ACD/Index Name]
5KTD2O86CB
lusaperidona [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7907 [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: 538.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.4±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 104.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 12.82
    ACD/KOC (pH 5.5): 86.56
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 245.34
    ACD/KOC (pH 7.4): 1656.38
    Polar Surface Area: 49 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 273.2±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) =  3.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  528.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.69E-011  (Modified Grain method)
        Subcooled liquid VP: 5.25E-009 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):  4.347
           log Kow used: 3.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.3369 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.26E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.015E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.63  (KowWin est)
      Log Kaw used:  -12.422  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.052
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6360
       Biowin2 (Non-Linear Model)     :   0.2593
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0210  (months      )
       Biowin4 (Primary Survey Model) :   3.1781  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2502
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7592
     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):  7E-007 Pa (5.25E-009 mm Hg)
      Log Koa (Koawin est  ): 16.052
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.29 
           Octanol/air (Koa) model:  2.77E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 325.7074 E-12 cm3/molecule-sec
          Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    23.644 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
          Half-Life =     0.140 Days (at 7E11 mol/cm3)
          Half-Life =      3.353 Hrs
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.628E+006
          Log Koc:  6.212 
    
     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 = 2.092 (BCF = 123.6)
           log Kow used: 3.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.199E+011  hours   (4.995E+009 days)
        Half-Life from Model Lake : 1.308E+012  hours   (5.449E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.34  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.13  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       1.12e-005       0.638        1000       
       Water     8.99            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  1.07            1.3e+004     0          
         Persistence Time: 2.85e+003 hr
    
    
    
    
                        

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