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Search term: MF = 'C_{10}H_{18}N_{2}O'
ChemSpider 2D Image | 3-(1-pyrrolidinylcarbonyl)piperidine | C10H18N2O

3-(1-pyrrolidinylcarbonyl)piperidine

  • Molecular FormulaC10H18N2O
  • Average mass182.263 Da
  • Monoisotopic mass182.141907 Da
  • ChemSpider ID2073574

More details:

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

3-(1-pyrrolidinylcarbonyl)piperidine
3-(Pyrrolidin-1-ylcarbonyl)piperidine
3-(pyrrolidine-1-carbonyl)piperidine
35090-94-9 [RN]
3-Piperidinyl(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
3-Piperidinyl(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
3-Pipéridinyl(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 3-piperidinyl-1-pyrrolidinyl- [ACD/Index Name]
piperidin-3-yl(pyrrolidin-1-yl)methanone
Piperidin-3-yl-pyrrolidin-1-yl-methanone
More...

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

MFCD05865122 [DBID]
BAS 13149386 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 335.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.6±25.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): -2.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 32 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 169.6±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000201  (Modified Grain method)
    Subcooled liquid VP: 0.00097 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):  1.446e+004
       log Kow used: 0.67 (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 :   9.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.334E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0248
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8335  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5001
   Biowin6 (MITI Non-Linear Model):   0.4080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4752
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.129 Pa (0.00097 mm Hg)
  Log Koa (Koawin est  ): 10.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000837 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4926 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.5
      Log Koc:  2.706 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.099E+007  hours   (3.375E+006 days)
    Half-Life from Model Lake : 8.835E+008  hours   (3.681E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000224        1.85         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

    Click to predict properties on the Chemicalize site


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