ChemSpider 2D Image | (3R)-3-Ammonio-1-benzylpyrrolidinium | C11H18N2

(3R)-3-Ammonio-1-benzylpyrrolidinium

  • Molecular FormulaC11H18N2
  • Average mass178.273 Da
  • Monoisotopic mass178.145905 Da
  • ChemSpider ID5416619

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Ammonio-1-benzylpyrrolidinium [ACD/IUPAC Name]
(3R)-3-Ammonio-1-benzylpyrrolidinium [German] [ACD/IUPAC Name]
(3R)-3-Ammonio-1-benzylpyrrolidinium [French] [ACD/IUPAC Name]
Pyrrolidinium, 3-ammonio-1-(phenylmethyl)-, (3R)- [ACD/Index Name]

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

ZINC03880923 [DBID]

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

Density:
Boiling Point: 261.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 102.4±20.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00459 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):  7.108e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.406e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.351E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -8.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7403
   Biowin2 (Non-Linear Model)     :   0.7671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6484
 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):  0.612 Pa (0.00459 mm Hg)
  Log Koa (Koawin est  ): 9.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-006 
       Octanol/air (Koa) model:  0.000299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000392 
       Octanol/air (Koa) model:  0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.5804 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3159
      Log Koc:  3.500 

 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 = 0.125 (BCF = 1.334)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.294E+006  hours   (1.372E+005 days)
    Half-Life from Model Lake : 3.593E+007  hours   (1.497E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00295         1.94         1000       
   Water     40              900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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