ChemSpider 2D Image | (2E,6E)-3,7,11-Trimethyl-N-(4-pyridinylmethyl)-2,6,10-dodecatrien-1-amine | C21H32N2

(2E,6E)-3,7,11-Trimethyl-N-(4-pyridinylmethyl)-2,6,10-dodecatrien-1-amine

  • Molecular FormulaC21H32N2
  • Average mass312.492 Da
  • Monoisotopic mass312.256561 Da
  • ChemSpider ID8443029

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-3,7,11-Trimethyl-N-(4-pyridinylmethyl)-2,6,10-dodecatrien-1-amin [German] [ACD/IUPAC Name]
(2E,6E)-3,7,11-Trimethyl-N-(4-pyridinylmethyl)-2,6,10-dodecatrien-1-amine [ACD/IUPAC Name]
(2E,6E)-3,7,11-Triméthyl-N-(4-pyridinylméthyl)-2,6,10-dodécatrién-1-amine [French] [ACD/IUPAC Name]
(2E,6E)-3,7,11-trimethyl-N-(pyridin-4-ylmethyl)dodeca-2,6,10-trien-1-amine
4-Pyridinemethanamine, N-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
Pyridin-4-ylmethyl-(3,7,11-trimethyl-dodeca-2,6,10-trienyl)-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 436.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.8±25.4 °C
Index of Refraction: 1.520
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 171.60
ACD/KOC (pH 5.5): 433.30
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6002.24
ACD/KOC (pH 7.4): 15156.56
Polar Surface Area: 25 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 335.6±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-007  (Modified Grain method)
    Subcooled liquid VP: 8.08E-006 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):  7.364
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.674E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5980
   Biowin2 (Non-Linear Model)     :   0.1238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0267
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8565
 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):  0.00108 Pa (8.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0914 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.1311 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.185 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.836E+006
      Log Koc:  6.264 

 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 = 4.220 (BCF = 1.66e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9954  hours   (414.7 days)
    Half-Life from Model Lake : 1.087E+005  hours   (4531 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.00285         0.165        1000       
   Water     2.88            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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