ChemSpider 2D Image | 4-(1-Pyrrolidinyl)piperidine | C9H18N2

4-(1-Pyrrolidinyl)piperidine

  • Molecular FormulaC9H18N2
  • Average mass154.253 Da
  • Monoisotopic mass154.147003 Da
  • ChemSpider ID71049

More details:






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

4-(1-Pyrrolidinyl)piperidin [German] [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)piperidine [ACD/IUPAC Name]
4-(1-Pyrrolidinyl)pipéridine [French] [ACD/IUPAC Name]
4-(pyrrolidin-1-yl)piperidine
Piperidine, 4-(1-pyrrolidinyl)- [ACD/Index Name]
[5004-07-9]
09.07.5004
09/07/04
1-(4-Piperidino)pyrrolidine
1-(4-Piperidinyl)pyrrolidine
More...

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

437352_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00038011 [DBID]
NSC57800 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 92.0±9.4 °C
Index of Refraction: 1.508
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 15 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 155.9±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0252  (Modified Grain method)
    Subcooled liquid VP: 0.0424 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):  7.119e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.4268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3719
   Biowin6 (MITI Non-Linear Model):   0.2160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9821
 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):  5.65 Pa (0.0424 mm Hg)
  Log Koa (Koawin est  ): 7.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-007 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-005 
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9742 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  811
      Log Koc:  2.909 

 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 = 0.217 (BCF = 1.648)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+005  hours   (4584 days)
    Half-Life from Model Lake :   1.2E+006  hours   (5.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0448          1.31         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 830 hr




                    

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