ChemSpider 2D Image | (+/-)-nicotine | C10H14N2

(±)-nicotine

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID917

More details:

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

(±)-nicotine
(±)-3-(1-Methyl-2-pyrrolidinyl)pyridine
(±)-nicotine
(R,S)-nicotine
(RS)-nicotine
1-Methyl-2-(3-pyridyl)pyrrolidine
22083-74-5 [RN]
3-(1-Methyl-2-pyrrolidinyl)pyridin [German] [ACD/IUPAC Name]
3-(1-methyl-2-pyrrolidinyl)-Pyridine
3-(1-Methyl-2-pyrrolidinyl)pyridine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QS5257500 [DBID]
22083-74-5; 54-11-5 [DBID]
42XNU684Z1 [DBID]
6M3C89ZY6R [DBID]
82108; 82111 [DBID]
AI3-03424 [DBID]
BRN 0082111 [DBID]
C00745 [DBID]
c0468 [DBID]
Caswell No. 597 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 244.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.539
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.33
Polar Surface Area: 16 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 157.2±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) =  1.00
    Log Kow (Exper. database match) =  1.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.032  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -79 deg C
    BP  (exp database):  247 deg C
    VP  (exp database):  3.80E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: 1.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2026e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (exp database)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3105
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1939
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3860
 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):  5.07 Pa (0.038 mm Hg)
  Log Koa (Koawin est  ): 8.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-007 
       Octanol/air (Koa) model:  2.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-005 
       Mackay model           :  4.74E-005 
       Octanol/air (Koa) model:  0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9918 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2376
      Log Koc:  3.376 

 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 = 0.201 (BCF = 1.588)
       log Kow used: 1.17 (expkow database)

 Volatilization from Water:
    Henry LC:  3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+005  hours   (1.036E+004 days)
    Half-Life from Model Lake : 2.712E+006  hours   (1.13E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0319          2.82         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 985 hr

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