ChemSpider 2D Image | brofaromine | C14H16BrNO2

brofaromine

  • Molecular FormulaC14H16BrNO2
  • Average mass310.186 Da
  • Monoisotopic mass309.036438 Da
  • ChemSpider ID40549

More details:






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

4-(7-Brom-5-methoxy-1-benzofuran-2-yl)piperidin [German] [ACD/IUPAC Name]
4-(7-Bromo-5-methoxy-1-benzofuran-2-yl)piperidine [ACD/IUPAC Name]
4-(7-Bromo-5-méthoxy-1-benzofuran-2-yl)pipéridine [French] [ACD/IUPAC Name]
5806
63638-91-5 [RN]
6WV4B8Q07H
Piperidine, 4-(7-bromo-5-methoxy-2-benzofuranyl)- [ACD/Index Name]
392303-94-5 [RN]
4-(7-Bromo-5-methoxy-2-benzofuranyl)piperidine
More...

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

CGP 11305 [DBID]
D02560 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 404.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.2±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.95
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 7.93
Polar Surface Area: 34 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 223.8±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  21.47
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8299
   Biowin2 (Non-Linear Model)     :   0.7029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2788
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2641
 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):  0.00255 Pa (1.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0408 
       Mackay model           :  0.0861 
       Octanol/air (Koa) model:  0.768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.6442 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.5E+004
      Log Koc:  4.398 

 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 = 2.641 (BCF = 437.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.243E+005  hours   (1.351E+004 days)
    Half-Life from Model Lake : 3.538E+006  hours   (1.474E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0168          1.48         1000       
   Water     11.9            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  6.21            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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