ChemSpider 2D Image | (+)-Nornicotine | C9H12N2

(+)-Nornicotine

  • Molecular FormulaC9H12N2
  • Average mass148.205 Da
  • Monoisotopic mass148.100052 Da
  • ChemSpider ID83999
  • defined stereocentres - 1 of 1 defined stereocentres


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

(+)-Nornicotine
(R)-Nornicotine
230-373-7 [EINECS]
3-[(2R)-2-Pyrrolidinyl]pyridin [German] [ACD/IUPAC Name]
3-[(2R)-2-Pyrrolidinyl]pyridine [ACD/IUPAC Name]
3-[(2R)-2-Pyrrolidinyl]pyridine [French] [ACD/IUPAC Name]
3-[(2r)-pyrrolidin-2-yl]pyridine
7076-23-5 [RN]
Pyridine, 3-[(2R)-2-pyrrolidinyl]- [ACD/Index Name]
Pyridine,3-(2R)-2-pyrrolidinyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

494-97-3; 7076-23-5 [DBID]
C11360 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 270.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 111.3±24.0 °C
    Index of Refraction: 1.536
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): -2.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 25 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 142.2±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) =  0.79
        Log Kow (Exper. database match) =  0.17
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  255.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  59.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00452  (Modified Grain method)
        BP  (exp database):  270 deg C
        Subcooled liquid VP: 0.00945 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: 0.17 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.37E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.815E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.17  (exp database)
      Log Kaw used:  -7.252  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.422
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6762
       Biowin2 (Non-Linear Model)     :   0.5929
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6819  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6584  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3533
       Biowin6 (MITI Non-Linear Model):   0.2602
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9458
     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):  1.26 Pa (0.00945 mm Hg)
      Log Koa (Koawin est  ): 7.422
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.38E-006 
           Octanol/air (Koa) model:  6.49E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.6E-005 
           Mackay model           :  0.00019 
           Octanol/air (Koa) model:  0.000519 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  86.7270 E-12 cm3/molecule-sec
          Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.480 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1913
          Log Koc:  3.282 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.17 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.203E+005  hours   (2.168E+004 days)
        Half-Life from Model Lake : 5.676E+006  hours   (2.365E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0176          2.96         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0896          8.1e+003     0          
         Persistence Time: 939 hr
    
    
    
    
                        

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