ChemSpider 2D Image | 1-[2-(4-Bromo-2,5-dimethoxyphenyl)ethyl]piperidine | C15H22BrNO2

1-[2-(4-Bromo-2,5-dimethoxyphenyl)ethyl]piperidine

  • Molecular FormulaC15H22BrNO2
  • Average mass328.245 Da
  • Monoisotopic mass327.083374 Da
  • ChemSpider ID8263401

More details:

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

1-[2-(4-Brom-2,5-dimethoxyphenyl)ethyl]piperidin [German] [ACD/IUPAC Name]
1-[2-(4-Bromo-2,5-dimethoxyphenyl)ethyl]piperidine [ACD/IUPAC Name]
1-[2-(4-Bromo-2,5-diméthoxyphényl)éthyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]- [ACD/Index Name]
1-[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-piperidine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL299044/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 389.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 189.1±26.5 °C
Index of Refraction: 1.539
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 9.94
ACD/KOC (pH 7.4): 61.20
Polar Surface Area: 22 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 260.0±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-006  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  14.1
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-009  atm-m3/mole
   Group Method:   2.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -6.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.3824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8919  (months      )
   Biowin4 (Primary Survey Model) :   3.0183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.1328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9286
 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):  0.00663 Pa (4.97E-005 mm Hg)
  Log Koa (Koawin est  ): 11.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000453 
       Octanol/air (Koa) model:  0.0287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.3652 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7552
      Log Koc:  3.878 

 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 = 2.709 (BCF = 512)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5102  hours   (212.6 days)
    Half-Life from Model Lake : 5.581E+004  hours   (2325 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0529          2.15         1000       
   Water     11.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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