ChemSpider 2D Image | (S)-1-Benzylpyrrolidin-3-ol | C11H15NO

(S)-1-Benzylpyrrolidin-3-ol

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID2015638

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-1-(Phenylmethyl)-3-pyrrolidinol
(3S)-1-Benzyl-3-pyrrolidinol
(3S)-1-Benzyl-3-pyrrolidinol [German] [ACD/IUPAC Name]
(3S)-1-Benzyl-3-pyrrolidinol [French] [ACD/IUPAC Name]
(3S)-1-Benzylpyrrolidin-3-ol [ACD/IUPAC Name]
(S)-(-)-1-Benzyl-3-pyrrolidinol
(S)-(-)-1-Benzylpyrrolidin-3-ol [ACD/IUPAC Name]
(S)-1-Benzyl-3-hydroxypyrrolidine
(S)-1-Benzyl-3-pyrrolidinol
(S)-1-Benzylpyrrolidin-3-ol [ACD/IUPAC Name]
More...

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

4982831 [Beilstein] [DBID]
366943_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00075484 [DBID]
MFCD00075485 [DBID] [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 297.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 115.7±18.1 °C
Index of Refraction: 1.596
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.78
Polar Surface Area: 23 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 155.1±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000179 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):  6.945e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4702e+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 :   8.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -8.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7447
   Biowin2 (Non-Linear Model)     :   0.7660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3182
   Biowin6 (MITI Non-Linear Model):   0.2025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6929
 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):  0.0239 Pa (0.000179 mm Hg)
  Log Koa (Koawin est  ): 9.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00452 
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.0644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8256 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.2
      Log Koc:  2.104 

 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 = 0.130 (BCF = 1.349)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.302E+006  hours   (3.876E+005 days)
    Half-Life from Model Lake : 1.015E+008  hours   (4.228E+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       0.00107         2.55         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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