ChemSpider 2D Image | Eplivanserin | C19H21FN2O2

Eplivanserin

  • Molecular FormulaC19H21FN2O2
  • Average mass328.381 Da
  • Monoisotopic mass328.158691 Da
  • ChemSpider ID4591332
  • Double-bond stereo - Double-bond stereo


More details:






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

2,5-Cyclohexadien-1-one, 4-[(2Z)-3-[[2-(dimethylamino)ethoxy]amino]-3-(2-fluorophenyl)-2-propen-1-ylidene]- [ACD/Index Name]
4-[(2Z)-3-{[2-(Dimethylamino)ethoxy]amino}-3-(2-fluorophenyl)-2-propen-1-ylidene]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(2Z)-3-{[2-(Diméthylamino)éthoxy]amino}-3-(2-fluorophényl)-2-propén-1-ylidène]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4-[(2Z)-3-{[2-(Dimethylamino)ethoxy]amino}-3-(2-fluorphenyl)-2-propen-1-yliden]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(E)-2'-Fluoro-4-hydroxychalcone (Z)-o-(2-(dimethylamino)ethyl)oxime.
130579-75-8 [RN]
148336-83-8 [RN]
2-Propen-1-one, 1-(2-fluorophenyl)-3-(4-hyddroxyphenyl)-, O-(2-(dimethylamino)ethyl)oxime, (Z,E)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.8±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 15.10
Polar Surface Area: 42 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 271.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  244.6
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  868.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -11.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4172
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7893  (months      )
   Biowin4 (Primary Survey Model) :   3.0772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0449
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5607
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.6027 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.842 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.070001 E-17 cm3/molecule-sec
      Half-Life =     0.114 Days (at 7E11 mol/cm3)
      Half-Life =      2.731 Hrs
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.059E+005
      Log Koc:  5.025 

 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 = 1.591 (BCF = 39.02)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+010  hours   (8.469E+008 days)
    Half-Life from Model Lake : 2.217E+011  hours   (9.239E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       4.05e-007       0.693        1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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