ChemSpider 2D Image | fluanisone | C21H25FN2O2

fluanisone

  • Molecular FormulaC21H25FN2O2
  • Average mass356.434 Da
  • Monoisotopic mass356.190002 Da
  • ChemSpider ID14410

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

1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[4-(2-méthoxyphényl)-1-pipérazinyl]-1-butanone [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
1-(4-Fluorphenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-butanon [German] [ACD/IUPAC Name]
1444
1480-19-9 [RN]
1-Butanone, 1- (4-fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-
1-Butanone, 1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1D0W98U1I4
216-038-8 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0707524 [DBID]
D02621 [DBID]
MD 2028 [DBID]
MLS000107485 [DBID]
NSC 170977 [DBID]
NSC170977 [DBID]
R 2028 [DBID]
R 2167 [DBID]
SMR000111851 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2790 (estimated with error: 89) NIST Spectra mainlib_248332, replib_16063
    • Retention Index (Normal Alkane):

      2765 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 1480199; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.3±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 33.26
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 173.21
ACD/KOC (pH 7.4): 1152.17
Polar Surface Area: 33 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 311.0±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) =  3.86
    Log Kow (Exper. database match) =  3.60
       Exper. Ref:  Kuipers,W et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-007  (Modified Grain method)
    MP  (exp database):  68 deg C
    Subcooled liquid VP: 7.42E-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):  48.6
       log Kow used: 3.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (exp database)
  Log Kaw used:  -10.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5039
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1057
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7726
 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):  9.89E-005 Pa (7.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  59.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.5892 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.177E+004
      Log Koc:  4.071 

 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 = 1.232 (BCF = 17.06)
       log Kow used: 3.60 (expkow database)

 Volatilization from Water:
    Henry LC:  4.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.743E+009  hours   (1.143E+008 days)
    Half-Life from Model Lake : 2.992E+010  hours   (1.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       7.69e-007       1.01         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.662           3.89e+004    0          
     Persistence Time: 7.72e+003 hr




                    

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