ChemSpider 2D Image | flavoxate | C24H25NO4

flavoxate

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID3237

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

15301-69-6 [RN]
1929
2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate [ACD/IUPAC Name]
2-(1-Piperidinyl)ethyl-3-methyl-4-oxo-2-phenyl-4H-chromen-8-carboxylat [German] [ACD/IUPAC Name]
2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate
2-(Piperidin-1-yl)ethyl-3-methyl-4-oxo-2-phenyl-4H-chromen-8-carboxylat
239-337-5 [EINECS]
2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate
2-Piperidinoethyl 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate
2-Piperidinoethyl 3-Methylflavone-8-carboxylate
More...

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

AIDS126532 [DBID]
AIDS-126532 [DBID]
AK 123 [DBID]
C07809 [DBID]
DW-61 [DBID]
NCGC00016636-01 [DBID]
NSC114649 [DBID]
NSC114649 (HCL) [DBID]
Prestwick0_000242 [DBID]
Prestwick1_000242 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      3253 (estimated with error: 89) NIST Spectra mainlib_235682, replib_120126, replib_247931
      3184 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 15301696; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 294.9±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 6.04
ACD/KOC (pH 5.5): 23.69
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 298.44
ACD/KOC (pH 7.4): 1170.06
Polar Surface Area: 56 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 325.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-008 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):  7.464
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -11.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3177
   Biowin2 (Non-Linear Model)     :   0.0586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.1968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1832
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8233
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5718 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.635000 E-17 cm3/molecule-sec
      Half-Life =     0.078 Days (at 7E11 mol/cm3)
      Half-Life =      1.879 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5438
      Log Koc:  3.735 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.480  years  
  Kb Half-Life at pH 7:      84.799  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.612 (BCF = 409.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.033E+009  hours   (2.514E+008 days)
    Half-Life from Model Lake : 6.582E+010  hours   (2.742E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       6.13e-005       0.739        1000       
   Water     8.07            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.99            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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