ChemSpider 2D Image | Lorpiprazole | C21H26F3N5

Lorpiprazole

  • Molecular FormulaC21H26F3N5
  • Average mass405.460 Da
  • Monoisotopic mass405.214020 Da
  • ChemSpider ID16736802

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(±)-cis-3-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-5,5a,6,7,8,8a-hexahydrocyclopenta[3,4]pyrrolo[2,1-c][1,2,4]triazole
(5aR,8aS)-3-(2-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}ethyl)-5,5a,6,7,8,8a-hexahydrocyclopenta[3,4]pyrrolo[2,1-c][1,2,4]triazol [German] [ACD/IUPAC Name]
(5aR,8aS)-3-(2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl)-5,5a,6,7,8,8a-hexahydrocyclopenta[3,4]pyrrolo[2,1-c][1,2,4]triazole [ACD/IUPAC Name]
(5aR,8aS)-3-(2-{4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}éthyl)-5,5a,6,7,8,8a-hexahydrocyclopenta[3,4]pyrrolo[2,1-c][1,2,4]triazole [French] [ACD/IUPAC Name]
108785-69-9 [RN]
Cyclopenta[3,4]pyrrolo[2,1-c]-1,2,4-triazole, 5,5a,6,7,8,8a-hexahydro-3-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-, (5aR,8aS)- [ACD/Index Name]
Lorpiprazole [INN]
Lorpiprazole [INN]
(- )-cis-5,5a,6,7,8,8a-Hexahydro-3-(2-(4-(α,α,α-trifluoro-m-tolyl)-1-piperazinyl)ethyl)cyclopenta(3,4)pyrrolo(2,1-c)-s-triazole
(1S,8R)-5-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4,6-triazatricyclo[6.3.0.0²,⁶]undeca-2,4-diene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 556.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.6±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 74.71
ACD/KOC (pH 5.5): 494.13
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.74
ACD/KOC (pH 7.4): 2180.88
Polar Surface Area: 37 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 283.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-009  (Modified Grain method)
    Subcooled liquid VP: 3.8E-007 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):  8.215
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2671
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2753  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4246
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7932
 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):  5.07E-005 Pa (3.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9760 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.599E+006
      Log Koc:  6.663 

 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 = 2.497 (BCF = 313.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+007  hours   (5.259E+005 days)
    Half-Life from Model Lake : 1.377E+008  hours   (5.738E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000601        3.09         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.51            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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