ChemSpider 2D Image | Buflomedil | C17H25NO4

Buflomedil

  • Molecular FormulaC17H25NO4
  • Average mass307.385 Da
  • Monoisotopic mass307.178345 Da
  • ChemSpider ID2373

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Featured data source



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

(2,4,6-Trimethoxyphenyl) (3-Pyrrolidinopropyl) Ketone
1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)- [ACD/Index Name]
259-851-3 [EINECS]
3735
4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanon [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)-1-(2,4,6-triméthoxyphényl)-1-butanone [French] [ACD/IUPAC Name]
4-(Pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-on
4-(Pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one
4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B5899_SIGMA [DBID]
NCGC00016831-01 [DBID]
Prestwick0_000426 [DBID]
Prestwick1_000426 [DBID]
SPBio_002351 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2387 (estimated with error: 89) NIST Spectra mainlib_292107, replib_248866
      2388 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 55837257; 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: 1.1±0.1 g/cm3
Boiling Point: 454.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.7±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 48 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 281.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  326.4
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  367.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   7.05E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7985
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0682  (months      )
   Biowin4 (Primary Survey Model) :   3.3254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6611
   Biowin6 (MITI Non-Linear Model):   0.5366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9283
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 13.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  4.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.9991 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.670 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2516
      Log Koc:  3.401 

 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 = 0.750 (BCF = 5.627)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.456E+006  hours   (6.067E+004 days)
    Half-Life from Model Lake : 1.588E+007  hours   (6.618E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00341         0.856        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.27            1.3e+004     0          
     Persistence Time: 2.43e+003 hr




                    

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