ChemSpider 2D Image | Anatabine | C10H12N2

Anatabine

  • Molecular FormulaC10H12N2
  • Average mass160.216 Da
  • Monoisotopic mass160.100052 Da
  • ChemSpider ID10910
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Anatabine
(2S)-1,2,3,6-Tetrahydro-2,3'-bipyridin [German] [ACD/IUPAC Name]
(2S)-1,2,3,6-Tetrahydro-2,3'-bipyridine [ACD/IUPAC Name]
(2S)-1,2,3,6-Tétrahydro-2,3'-bipyridine [French] [ACD/IUPAC Name]
(R,S)-Anatabine
(S)-(-)-Anatabine
2,3'-Bipyridine, 1,2,3,6-tetrahydro-, (2S)- [ACD/Index Name]
581-49-7 [RN]
Anatabine
(2S)-N1-[2-(tert-Butyl)-4'-methyl[4,5'-bithiazol]-2'-yl]-1,2-pyrrolidinedicarboxamide;A66
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5PP654XB7D [DBID]
A 66 [DBID]
C05796 [DBID]
C10126 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 269.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.5±24.0 °C
    Index of Refraction: 1.547
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): -2.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.18
    Polar Surface Area: 25 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 153.2±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) =  1.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  275.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  70.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00262  (Modified Grain method)
        BP  (exp database):  145.5 @ 10 mm Hg deg C
        Subcooled liquid VP: 0.00705 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):  1e+006
           log Kow used: 1.06 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
            Exper. Ref:  MERCK INDEX (1996)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.1567e+005 mg/L
        Wat Sol (Exper. database match) =  1000000.00
           Exper. Ref:  MERCK INDEX (1996)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.59E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.523E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.06  (KowWin est)
      Log Kaw used:  -7.187  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.247
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6705
       Biowin2 (Non-Linear Model)     :   0.5512
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6554  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3102
       Biowin6 (MITI Non-Linear Model):   0.1721
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9187
     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):  0.94 Pa (0.00705 mm Hg)
      Log Koa (Koawin est  ): 8.247
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.19E-006 
           Octanol/air (Koa) model:  4.34E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000115 
           Mackay model           :  0.000255 
           Octanol/air (Koa) model:  0.00346 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 152.3045 E-12 cm3/molecule-sec
          Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.843 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       Fraction sorbed to airborne particulates (phi): 0.000185 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3528
          Log Koc:  3.547 
    
     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 = 0.119 (BCF = 1.314)
           log Kow used: 1.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.661E+005  hours   (1.942E+004 days)
        Half-Life from Model Lake : 5.085E+006  hours   (2.119E+005 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       0.015           0.757        1000       
       Water     41.9            900          1000       
       Soil      58              1.8e+003     1000       
       Sediment  0.0897          8.1e+003     0          
         Persistence Time: 906 hr
    
    
    
    
                        

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