ChemSpider 2D Image | 4,4'-(1,4-Phenylene)bis(1,6-heptadien-4-aminium) | C20H30N2

4,4'-(1,4-Phenylene)bis(1,6-heptadien-4-aminium)

  • Molecular FormulaC20H30N2
  • Average mass298.465 Da
  • Monoisotopic mass298.239807 Da
  • ChemSpider ID2548950

  • Charge - Charge

More details:

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

1,4-Benzenedimethanaminium, α,α,α',α'-tetra-2-propen-1-yl- [ACD/Index Name]
4,4'-(1,4-Phenylen)bis(1,6-heptadien-4-aminium) [German] [ACD/IUPAC Name]
4,4'-(1,4-Phenylene)bis(1,6-heptadien-4-aminium) [ACD/IUPAC Name]
4,4'-(1,4-Phénylène)bis(1,6-heptadién-4-aminium) [French] [ACD/IUPAC Name]

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

ZINC04177856 [DBID]

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

Density:
Boiling Point: 417.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 247.1±28.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
Polar Surface Area: 55 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 2.05E-005 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):  4.133
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -7.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.0811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1687  (months      )
   Biowin4 (Primary Survey Model) :   3.1997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3368
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6378
 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):  0.00273 Pa (2.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0381 
       Mackay model           :  0.0807 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.9487 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.800000 E-17 cm3/molecule-sec
      Half-Life =     0.239 Days (at 7E11 mol/cm3)
      Half-Life =      5.730 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.571E+005
      Log Koc:  5.933 

 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 = 3.359 (BCF = 2284)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+006  hours   (6.553E+004 days)
    Half-Life from Model Lake : 1.716E+007  hours   (7.149E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00214         1.27         1000       
   Water     5.21            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  28.2            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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