ChemSpider 2D Image | 1-(4-Bromobenzyl)pyrrolidine | C11H14BrN

1-(4-Bromobenzyl)pyrrolidine

  • Molecular FormulaC11H14BrN
  • Average mass240.140 Da
  • Monoisotopic mass239.030960 Da
  • ChemSpider ID10666094

More details:

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

1-(4-Brombenzyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(4-Bromobenzyl)pyrrolidine [ACD/IUPAC Name]
1-(4-Bromobenzyl)pyrrolidine [French] [ACD/IUPAC Name]
1-[(4-bromophenyl)methyl]pyrrolidine
4897-55-6 [RN]
MFCD06080622 [MDL number]
Pyrrolidine, 1-[(4-bromophenyl)methyl]- [ACD/Index Name]
[4897-55-6] [RN]
1-(4-Bromo-benzyl)-pyrrolidine
1-(4-bromobenzyl)pyrrolidine|pyrrolidine, 1-[(4-bromophenyl)methyl]-
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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: 284.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 125.7±20.4 °C
    Index of Refraction: 1.591
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.10
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.25
    ACD/KOC (pH 7.4): 10.49
    Polar Surface Area: 3 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 174.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00364 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):  276.6
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  554.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -4.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.938
      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)    :   0.1357
   Biowin6 (MITI Non-Linear Model):   0.0800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1079
 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):  0.485 Pa (0.00364 mm Hg)
  Log Koa (Koawin est  ): 7.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-006 
       Octanol/air (Koa) model:  2.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000223 
       Mackay model           :  0.000494 
       Octanol/air (Koa) model:  0.0017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6659 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4205
      Log Koc:  3.624 

 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 = 2.000 (BCF = 99.95)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      995.3  hours   (41.47 days)
    Half-Life from Model Lake : 1.099E+004  hours   (457.8 days)

 Removal In Wastewater Treatment:
    Total removal:              13.30  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.122           2.8          1000       
   Water     18              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.34            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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