ChemSpider 2D Image | ?-Coniceine | C8H15N

?-Coniceine

  • Molecular FormulaC8H15N
  • Average mass125.211 Da
  • Monoisotopic mass125.120445 Da
  • ChemSpider ID390996

More details:

Featured data source
The Merck Index Online

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

?-Coniceine
1604-01-9 [RN]
2,3,4,5-Tetrahydro-6-propylpyridine
2-n-Propyl-3,4,5,6-tetrahydropyridine
2-n-Propyl-D1-piperidine
6-Propyl-2,3,4,5-tetrahydropyridin [German] [ACD/IUPAC Name]
6-Propyl-2,3,4,5-tetrahydropyridine [ACD/IUPAC Name]
6-Propyl-2,3,4,5-tétrahydropyridine [French] [ACD/IUPAC Name]
g-Coniceine
Pyridine, 2,3,4,5-tetrahydro-6-propyl- [ACD/Index Name]
More...

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

PHK73QLK4Z [DBID]
BRN 0106092 [DBID]
C10138 [DBID]
UNII:PHK73QLK4Z [DBID]
UNII-PHK73QLK4Z [DBID]
  • Miscellaneous

    • Compound Source:

      gamma-coniciene and coniine biosynthesis PlantCyc CPD-9424
      Linum usitatissimum PlantCyc CPD-9424

    • Bio Activity:

      8-aminooctan-4-one -> gamma-coniceine + H2O PlantCyc CPD-9424
      gamma-coniceine + a reduced electron acceptor + oxygen -> 5-hydroxy-gamma-coniceine + an oxidized electron acceptor + H2O + H+ PlantCyc CPD-9424
      gamma-coniceine + a reduced electron acceptor + oxygen -> conhydrinone + an oxidized electron acceptor + H2O PlantCyc CPD-9424
      gamma-coniceine + NADPH + H+ -> coniine + NADP+ PlantCyc CPD-9424
  • Gas Chromatography

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

Density: 0.9±0.1 g/cm3
Boiling Point: 171.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 48.5±19.6 °C
Index of Refraction: 1.494
Molar Refractivity: 39.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 12.13
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 19.18
ACD/KOC (pH 7.4): 179.30
Polar Surface Area: 12 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 30.6±7.0 dyne/cm
Molar Volume: 136.4±7.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.402
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.7739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5178
   Biowin6 (MITI Non-Linear Model):   0.6760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3284
 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):  160 Pa (1.2 mm Hg)
  Log Koa (Koawin est  ): 5.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  2.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-007 
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  2.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1171 E-12 cm3/molecule-sec
      Half-Life =     1.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.915 (BCF = 821.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.0117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.198  hours
    Half-Life from Model Lake :      106.9  hours   (4.454 days)

 Removal In Wastewater Treatment:
    Total removal:              89.28  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    47.41  percent
    Total to Air:               41.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.74            31.6         1000       
   Water     14.4            360          1000       
   Soil      73.5            720          1000       
   Sediment  8.36            3.24e+003    0          
     Persistence Time: 427 hr

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