ChemSpider 2D Image | (S)-(+)-Coniine | C8H17N

(S)-(+)-Coniine

  • Molecular FormulaC8H17N
  • Average mass127.227 Da
  • Monoisotopic mass127.136101 Da
  • ChemSpider ID389878
  • defined stereocentres - 1 of 1 defined stereocentres


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(S)-(+)-Coniine
(+)-Coniine
(2S)-2-Propylpiperidin [German] [ACD/IUPAC Name]
(2S)-2-Propylpiperidine [ACD/IUPAC Name]
(2S)-2-Propylpipéridine [French] [ACD/IUPAC Name]
(S)-2-Propylpiperidine
207-282-6 [EINECS]
458-88-8 [RN]
C479P32L2D
Cicutine
More...

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

C06523 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 166.2±0.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.3±3.0 kJ/mol
    Flash Point: 48.4±16.5 °C
    Index of Refraction: 1.429
    Molar Refractivity: 40.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 27.0±3.0 dyne/cm
    Molar Volume: 156.6±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) =  2.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  186.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  7.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.85  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -2 deg C
        BP  (exp database):  166.5 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  5917
           log Kow used: 2.59 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1.8e+004 mg/L ( deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17472 mg/L
        Wat Sol (Exper. database match) =  18000.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.01E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.234E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.59  (KowWin est)
      Log Kaw used:  -2.785  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.375
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8408
       Biowin2 (Non-Linear Model)     :   0.9099
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5575
       Biowin6 (MITI Non-Linear Model):   0.5654
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5452
     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):  224 Pa (1.68 mm Hg)
      Log Koa (Koawin est  ): 5.375
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.34E-008 
           Octanol/air (Koa) model:  5.82E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.84E-007 
           Mackay model           :  1.07E-006 
           Octanol/air (Koa) model:  4.66E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 107.9481 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.189 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.78E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  539
          Log Koc:  2.732 
    
     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 = 1.293 (BCF = 19.63)
           log Kow used: 2.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      17.62  hours
        Half-Life from Model Lake :      286.8  hours   (11.95 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.42  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.23  percent
        Total to Air:                2.09  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.305           2.38         1000       
       Water     25.6            360          1000       
       Soil      73.9            720          1000       
       Sediment  0.207           3.24e+003    0          
         Persistence Time: 420 hr
    
    
    
    
                        

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