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]
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
3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic Acid 2-(1-Piperidinyl)ethyl Ester
More...

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

1929 [DBID]
3E74Y80MEY [DBID]
REC 7-0040 [DBID]
AIDS126532 [DBID]
AIDS-126532 [DBID]
AK 123 [DBID]
BPBio1_000028 [DBID]
BSPBio_000024 [DBID]
C07809 [DBID]
DW-61 [DBID]
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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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