ChemSpider 2D Image | 2-Allyl-6-[(octadecylamino)methylene]-2,4-cyclohexadien-1-one | C28H47NO

2-Allyl-6-[(octadecylamino)methylene]-2,4-cyclohexadien-1-one

  • Molecular FormulaC28H47NO
  • Average mass413.679 Da
  • Monoisotopic mass413.365753 Da
  • ChemSpider ID5223346

More details:

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

2,4-Cyclohexadien-1-one, 6-[(octadecylamino)methylene]-2-(2-propen-1-yl)- [ACD/Index Name]
2-Allyl-6-[(octadecylamino)methylen]-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2-Allyl-6-[(octadecylamino)methylene]-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
2-Allyl-6-[(octadécylamino)méthylène]-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]

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

ZINC08397435 [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: 527.4±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 111.3±30.0 °C
Index of Refraction: 1.516
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.72
ACD/LogD (pH 5.5): 9.93
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5859376.00
ACD/LogD (pH 7.4): 9.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6242433.00
Polar Surface Area: 29 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 443.3±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) =  10.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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):  6.657e-005
       log Kow used: 10.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2395e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.266E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.05  (KowWin est)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.4097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5657
   Biowin6 (MITI Non-Linear Model):   0.2853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1773
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  64.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.1976 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.147500 E-17 cm3/molecule-sec
      Half-Life =     0.364 Days (at 7E11 mol/cm3)
      Half-Life =      8.738 Hrs
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.817E+006
      Log Koc:  6.992 

 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 = 0.627 (BCF = 4.234)
       log Kow used: 10.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1136  hours   (47.34 days)
    Half-Life from Model Lake : 1.257E+004  hours   (523.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0173          1.21         1000       
   Water     1.88            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement