ChemSpider 2D Image | Pruvanserin | C22H21FN4O

Pruvanserin

  • Molecular FormulaC22H21FN4O
  • Average mass376.427 Da
  • Monoisotopic mass376.169952 Da
  • ChemSpider ID4938310

More details:






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

1H-Indole-3-carbonitrile, 7-[[4-[2-(4-fluorophenyl)ethyl]-1-piperazinyl]carbonyl]- [ACD/Index Name]
443144-26-1 [RN]
7-({4-[2-(4-Fluorophenyl)ethyl]-1-piperazinyl}carbonyl)-1H-indole-3-carbonitrile [ACD/IUPAC Name]
7-({4-[2-(4-Fluorophényl)éthyl]-1-pipérazinyl}carbonyl)-1H-indole-3-carbonitrile [French] [ACD/IUPAC Name]
7-({4-[2-(4-Fluorphenyl)ethyl]-1-piperazinyl}carbonyl)-1H-indol-3-carbonitril [German] [ACD/IUPAC Name]
7-{4-(2-(4-Fluorophenyl)ethyl)piperazine-1-carbonyl}-1H-indole-3-carbonitrile
Pruvanserin [INN] [USAN]

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

EMD 390920 [DBID]
LSN2422347 [DBID]
LY2420586 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 320.1±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 12.02
ACD/KOC (pH 5.5): 119.79
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 75.86
ACD/KOC (pH 7.4): 756.21
Polar Surface Area: 63 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 282.7±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  37.49
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.844E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -16.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1249
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1386
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1459
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 18.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  1.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1096 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.184E+005
      Log Koc:  5.339 

 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 = 0.916 (BCF = 8.241)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+015  hours   (7.684E+013 days)
    Half-Life from Model Lake : 2.012E+016  hours   (8.382E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       3.43e-009       1.82         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr




                    

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