ChemSpider 2D Image | 2,6-Bis(2-methyl-2-propanyl)-4-[(octylamino)methylene]-2,5-cyclohexadien-1-one | C23H39NO

2,6-Bis(2-methyl-2-propanyl)-4-[(octylamino)methylene]-2,5-cyclohexadien-1-one

  • Molecular FormulaC23H39NO
  • Average mass345.562 Da
  • Monoisotopic mass345.303162 Da
  • ChemSpider ID4707360

More details:






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

2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-[(octylamino)methylene]- [ACD/Index Name]
2,6-Bis(2-methyl-2-propanyl)-4-[(octylamino)methylen]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-4-[(octylamino)methylene]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-4-[(octylamino)méthylène]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,6-ditert-butyl-4-[(octylimino)methyl]phenol

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

AG-205/07806034 [DBID]
ZINC03073265 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 446.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 107.4±25.8 °C
Index of Refraction: 1.526
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 111976.43
ACD/KOC (pH 5.5): 126225.66
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 173050.94
ACD/KOC (pH 7.4): 195072.02
Polar Surface Area: 29 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 359.6±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  0.02309
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048246 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 :   4.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -4.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4843
   Biowin2 (Non-Linear Model)     :   0.0550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3377
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9604
 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):  0.000579 Pa (4.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  0.555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3703 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.902E+005
      Log Koc:  5.279 

 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 = 2.531 (BCF = 339.9)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2709  hours   (112.9 days)
    Half-Life from Model Lake : 2.971E+004  hours   (1238 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0241          1.63         1000       
   Water     1.96            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement