ChemSpider 2D Image | 4-[(2S)-2-Pyrrolidinyl]-1,6-heptadien-4-ol | C11H19NO

4-[(2S)-2-Pyrrolidinyl]-1,6-heptadien-4-ol

  • Molecular FormulaC11H19NO
  • Average mass181.275 Da
  • Monoisotopic mass181.146667 Da
  • ChemSpider ID689154

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Pyrrolidinemethanol, α,α-di-2-propen-1-yl-, (2S)- [ACD/Index Name]
4-[(2S)-2-Pyrrolidinyl]-1,6-heptadien-4-ol [German] [ACD/IUPAC Name]
4-[(2S)-2-Pyrrolidinyl]-1,6-heptadien-4-ol [ACD/IUPAC Name]
4-[(2S)-2-Pyrrolidinyl]-1,6-heptadién-4-ol [French] [ACD/IUPAC Name]
195391-98-1 [RN]
2-pyrrolidinemethanol, α,α-di-2-propenyl-, (2S)
2-pyrrolidinemethanol, α,α-di-2-propenyl-, (2S)-
4-[(2S)-pyrrolidin-2-yl]hepta-1,6-dien-4-ol
MFCD02120317 [MDL number]
MFCD16618466 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 286.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±6.0 kJ/mol
    Flash Point: 91.8±13.8 °C
    Index of Refraction: 1.495
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 32 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 188.2±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    Subcooled liquid VP: 0.000732 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):  7128
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   0.4554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4813
   Biowin6 (MITI Non-Linear Model):   0.2723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0306
 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):  0.0976 Pa (0.000732 mm Hg)
  Log Koa (Koawin est  ): 9.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  0.000509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.4550 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.7
      Log Koc:  2.167 

 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 = 1.004 (BCF = 10.09)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.127E+005  hours   (1.72E+004 days)
    Half-Life from Model Lake : 4.503E+006  hours   (1.876E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0136          1.23         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement