ChemSpider 2D Image | (1E,2E,4E,6E,8E,10E)-N-Butyl-2,4,6,8,10-dodecapentaen-1-imine | C16H23N

(1E,2E,4E,6E,8E,10E)-N-Butyl-2,4,6,8,10-dodecapentaen-1-imine

  • Molecular FormulaC16H23N
  • Average mass229.361 Da
  • Monoisotopic mass229.183044 Da
  • ChemSpider ID4944456

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E,4E,6E,8E,10E)-N-Butyl-2,4,6,8,10-dodecapentaen-1-imin [German] [ACD/IUPAC Name]
(1E,2E,4E,6E,8E,10E)-N-Butyl-2,4,6,8,10-dodecapentaen-1-imine [ACD/IUPAC Name]
(1E,2E,4E,6E,8E,10E)-N-Butyl-2,4,6,8,10-dodécapentaén-1-imine [French] [ACD/IUPAC Name]
1-Butanamine, N-[(1E,2E,4E,6E,8E,10E)-2,4,6,8,10-dodecapentaen-1-ylidene]- [ACD/Index Name]
1-Butanamine, N-2,4,6,8,10-dodecapentaenylidene-
62480-45-9 [RN]
BUTYL((2E,4E,6E,8E,10E)-DODECA-2,4,6,8,10-PENTAEN-1-YLIDENE)AMINE
DP-BA
N-(dodec-2,4,6,8,10-pentaenylidene)-n-butylamine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 371.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 170.6±21.2 °C
Index of Refraction: 1.451
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 192.66
ACD/KOC (pH 5.5): 655.41
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2820.23
ACD/KOC (pH 7.4): 9593.96
Polar Surface Area: 12 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 28.4±7.0 dyne/cm
Molar Volume: 293.2±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000637  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3461
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.555E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  0.385  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8552
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2890  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7816
 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):  0.0849 Pa (0.000637 mm Hg)
  Log Koa (Koawin est  ): 5.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-005 
       Octanol/air (Koa) model:  6.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  4.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.1890 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 283.6490 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.783 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.150 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.643750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.212500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   248.390 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   228.803 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.097 

 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 = 3.761 (BCF = 5766)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0594 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.56  hours
    Half-Life from Model Lake :        144  hours   (6.001 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.62  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    69.84  percent
    Total to Air:               26.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           0.757        1000       
   Water     11.6            208          1000       
   Soil      50.2            416          1000       
   Sediment  38.1            1.87e+003    0          
     Persistence Time: 390 hr

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