ChemSpider 2D Image | 1-(5-Bromo-2-methoxybenzyl)piperidine | C13H18BrNO

1-(5-Bromo-2-methoxybenzyl)piperidine

  • Molecular FormulaC13H18BrNO
  • Average mass284.192 Da
  • Monoisotopic mass283.057159 Da
  • ChemSpider ID662686

More details:

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

1-(5-Brom-2-methoxybenzyl)piperidin [German] [ACD/IUPAC Name]
1-(5-Bromo-2-methoxybenzyl)piperidine [ACD/IUPAC Name]
1-(5-Bromo-2-méthoxybenzyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(5-bromo-2-methoxyphenyl)methyl]- [ACD/Index Name]
[7016-11-7] [RN]
1-(5-Bromo-2-methoxy-benzyl)-piperidine
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine
7016-11-7 [RN]
MFCD01453045

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

1868893 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 334.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 156.0±23.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.09
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 16.09
    ACD/KOC (pH 7.4): 110.88
    Polar Surface Area: 12 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 216.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000351 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):  50.8
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -5.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4286
   Biowin2 (Non-Linear Model)     :   0.0642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1222  (months      )
   Biowin4 (Primary Survey Model) :   3.0733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2118
   Biowin6 (MITI Non-Linear Model):   0.0949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0340
 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):  0.0468 Pa (0.000351 mm Hg)
  Log Koa (Koawin est  ): 9.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00231 
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  0.0745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.6320 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5635
      Log Koc:  3.751 

 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 = 2.440 (BCF = 275.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.377E+004  hours   (573.7 days)
    Half-Life from Model Lake : 1.503E+005  hours   (6264 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0543          2.36         1000       
   Water     12.5            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  4.54            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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