ChemSpider 2D Image | Eplivanserin | C19H21FN2O2

Eplivanserin

  • Molecular FormulaC19H21FN2O2
  • Average mass328.381 Da
  • Monoisotopic mass328.158691 Da
  • ChemSpider ID13267837
  • Double-bond stereo - Double-bond stereo


More details:






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

130579-75-8 [RN]
2-Propen-1-one, 1-(2-fluorophenyl)-3-(4-hydroxyphenyl)-, O-[2-(dimethylamino)ethyl]oxime, (1Z,2E)- [ACD/Index Name]
3CO94WO6DJ
4-[(1E,3Z)-3-{[2-(Dimethylamino)ethoxy]imino}-3-(2-fluorophenyl)-1-propen-1-yl]phenol [ACD/IUPAC Name]
4-[(1E,3Z)-3-{[2-(Diméthylamino)éthoxy]imino}-3-(2-fluorophényl)-1-propén-1-yl]phénol [French] [ACD/IUPAC Name]
4-[(1E,3Z)-3-{[2-(dimethylamino)ethoxy]imino}-3-(2-fluorophenyl)prop-1-en-1-yl]phenol
4-[(1E,3Z)-3-{[2-(Dimethylamino)ethoxy]imino}-3-(2-fluorphenyl)-1-propen-1-yl]phenol [German] [ACD/IUPAC Name]
Ciltyri [Trade name]
eplivanserina [Spanish] [INN]
More...

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

7771 [DBID]
SR-46,349 [DBID]
SR46349 [DBID]
SR46349B [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 453.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 228.0±31.5 °C
    Index of Refraction: 1.534
    Molar Refractivity: 93.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.18
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 11.72
    ACD/KOC (pH 7.4): 70.57
    Polar Surface Area: 45 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 36.6±7.0 dyne/cm
    Molar Volume: 301.8±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) =  3.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
        Subcooled liquid VP: 3.91E-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):  18.22
           log Kow used: 3.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.564 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.38E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.723E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.80  (KowWin est)
      Log Kaw used:  -10.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.458
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3082
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8681  (months      )
       Biowin4 (Primary Survey Model) :   3.1391  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0903
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1757
     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):  5.21E-005 Pa (3.91E-007 mm Hg)
      Log Koa (Koawin est  ): 14.458
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0575 
           Octanol/air (Koa) model:  70.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.675 
           Mackay model           :  0.822 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 170.2234 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 177.8234 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.754 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.722 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.493E+006
          Log Koc:  6.397 
    
     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 = 2.222 (BCF = 166.9)
           log Kow used: 3.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.972E+009  hours   (8.217E+007 days)
        Half-Life from Model Lake : 2.151E+010  hours   (8.964E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              21.84  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    21.58  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       9.12e-006       1.43         1000       
       Water     8.75            1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  1.6             1.3e+004     0          
         Persistence Time: 2.89e+003 hr
    
    
    
    
                        

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