ChemSpider 2D Image | 1-(2-Bromophenyl)piperidine | C11H14BrN

1-(2-Bromophenyl)piperidine

  • Molecular FormulaC11H14BrN
  • Average mass240.140 Da
  • Monoisotopic mass239.030960 Da
  • ChemSpider ID10256676

More details:

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

1-(2-Bromophenyl)piperidine [ACD/IUPAC Name]
1-(2-Bromophényl)pipéridine [French] [ACD/IUPAC Name]
1-(2-Bromphenyl)piperidin [German] [ACD/IUPAC Name]
156808-79-6 [RN]
MFCD04112586 [MDL number]
Piperidine, 1-(2-bromophenyl)- [ACD/Index Name]
[156808-79-6] [RN]
1-(2-bromophenyl )piperidine
2-[4,4-dimethyl-2,5-dioxo-3-(2-prop-2-enoyloxyethyl)imidazolidin-1-yl]ethyl prop-2-enoate
2-piperidyl bromobenzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 307.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.0±23.2 °C
Index of Refraction: 1.575
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 186.31
ACD/KOC (pH 5.5): 1132.16
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 455.79
ACD/KOC (pH 7.4): 2769.72
Polar Surface Area: 3 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 177.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00106  (Modified Grain method)
    Subcooled liquid VP: 0.00338 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):  4.49
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.460E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -2.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3176
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2112
   Biowin6 (MITI Non-Linear Model):   0.1109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2206
 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):  0.451 Pa (0.00338 mm Hg)
  Log Koa (Koawin est  ): 7.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-006 
       Octanol/air (Koa) model:  4.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00024 
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  0.000359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6121 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974.7
      Log Koc:  2.989 

 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 = 2.705 (BCF = 506.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.36  hours   (1.14 days)
    Half-Life from Model Lake :      428.4  hours   (17.85 days)

 Removal In Wastewater Treatment:
    Total removal:              52.35  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    51.00  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           3.8          1000       
   Water     14              900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  8.73            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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