ChemSpider 2D Image | 6-[(1E,3E)-1,3-Pentadien-1-yl]-2,3,4,5-tetrahydropyridine | C10H15N

6-[(1E,3E)-1,3-Pentadien-1-yl]-2,3,4,5-tetrahydropyridine

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID4948282

  • Double-bond stereo - Double-bond stereo

More details:

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

6-[(1E,3E)-1,3-Pentadien-1-yl]-2,3,4,5-tetrahydropyridin [German] [ACD/IUPAC Name]
6-[(1E,3E)-1,3-Pentadien-1-yl]-2,3,4,5-tetrahydropyridine [ACD/IUPAC Name]
6-[(1E,3E)-1,3-Pentadién-1-yl]-2,3,4,5-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 2,3,4,5-tetrahydro-6-[(1E,3E)-1,3-pentadien-1-yl]- [ACD/Index Name]
(E,E)-2,3,4,5-Tetrahydro-6-(1,3-pentadienyl)pyridine
1-(2-(3,4,5,6-Tetrahydropyridyl))-1,3-pentadiene
2-(PENTA-1,3-DIEN-1-YL)-3,4,5,6-TETRAHYDROPYRIDINE
5-20-06-00143 [Beilstein]
53696-65-4 [RN]
Pyridine, 2,3,4,5-tetrahydro-6-(1,3-pentadienyl)-, (E,E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1635995 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 226.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 82.3±20.7 °C
Index of Refraction: 1.492
Molar Refractivity: 48.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.33
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 13.52
ACD/KOC (pH 7.4): 153.52
Polar Surface Area: 12 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 30.9±7.0 dyne/cm
Molar Volume: 168.7±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0982  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.529
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.625E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -0.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7849
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3722
   Biowin6 (MITI Non-Linear Model):   0.3311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3354
 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):  12.3 Pa (0.0921 mm Hg)
  Log Koa (Koawin est  ): 5.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-007 
       Octanol/air (Koa) model:  8.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.82E-006 
       Mackay model           :  1.95E-005 
       Octanol/air (Koa) model:  6.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.5240 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1971
      Log Koc:  3.295 

 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 = 3.340 (BCF = 2186)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.302  hours
    Half-Life from Model Lake :      116.6  hours   (4.86 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    67.42  percent
    Total to Air:               24.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           1.31         1000       
   Water     11.7            360          1000       
   Soil      65.6            720          1000       
   Sediment  22.6            3.24e+003    0          
     Persistence Time: 512 hr

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