ChemSpider 2D Image | [1-(1-Benzyl-4-piperidinyl)-3-pyrrolidinyl]methanol | C17H26N2O

[1-(1-Benzyl-4-piperidinyl)-3-pyrrolidinyl]methanol

  • Molecular FormulaC17H26N2O
  • Average mass274.401 Da
  • Monoisotopic mass274.204498 Da
  • ChemSpider ID17929307

More details:






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

[1-(1-Benzyl-4-piperidinyl)-3-pyrrolidinyl]methanol [German] [ACD/IUPAC Name]
[1-(1-Benzyl-4-piperidinyl)-3-pyrrolidinyl]methanol [ACD/IUPAC Name]
[1-(1-Benzyl-4-pipéridinyl)-3-pyrrolidinyl]méthanol [French] [ACD/IUPAC Name]
1-[1-(Phenylmethyl)-4-piperidinyl]-3-pyrrolidinemethanol
3-Pyrrolidinemethanol, 1-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
937601-78-0 [RN]
(1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl)methanol
[1-(1-Benzyl-4-piperidinyl)tetrahydro-1H-pyrrol-3-yl]methanol
[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]methanol
[937601-78-0]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 376.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 164.5±25.2 °C
Index of Refraction: 1.577
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 27 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 247.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-007 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):  3043
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -11.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4932
   Biowin2 (Non-Linear Model)     :   0.0819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0850
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1824
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 13.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0724 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3936
      Log Koc:  3.595 

 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 = 0.238 (BCF = 1.73)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+010  hours   (7.102E+008 days)
    Half-Life from Model Lake : 1.859E+011  hours   (7.748E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       2.39e-006       1.18         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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