ChemSpider 2D Image | 4-(1-Pyrrolidinylmethyl)piperidine | C10H20N2

4-(1-Pyrrolidinylmethyl)piperidine

  • Molecular FormulaC10H20N2
  • Average mass168.279 Da
  • Monoisotopic mass168.162643 Da
  • ChemSpider ID11853151

More details:






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

4-(1-Pyrrolidinylmethyl)piperidin [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinylmethyl)piperidine [ACD/IUPAC Name]
4-(1-Pyrrolidinylméthyl)pipéridine [French] [ACD/IUPAC Name]
4-(pyrrolidin-1-ylmethyl)piperidine
4-[(Pyrrolidin-1-yl)methyl]piperidine
683772-11-4 [RN]
Piperidine, 4-(1-pyrrolidinylmethyl)- [ACD/Index Name]
4-(pyrrolidin-1-ylmethyl)piperidine dihydrochloride
4-PIPERIDINYL(1-PYRROLIDINYL)METHA
4-Pyrrolidin-1-ylmethyl-piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05215177 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 243.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 93.1±9.4 °C
Index of Refraction: 1.493
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 15 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 175.9±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00813  (Modified Grain method)
    Subcooled liquid VP: 0.0173 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):  2.337e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2956e+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 :   8.78E-009  atm-m3/mole
   Group Method:   4.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.703E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -6.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.3790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3796
   Biowin6 (MITI Non-Linear Model):   0.2202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9561
 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):  2.31 Pa (0.0173 mm Hg)
  Log Koa (Koawin est  ): 8.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-005 
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9725 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1465
      Log Koc:  3.166 

 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 = 0.595 (BCF = 3.935)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.746E+006  hours   (7.275E+004 days)
    Half-Life from Model Lake : 1.905E+007  hours   (7.936E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00446         1.4          1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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