ChemSpider 2D Image | 1-(4-{(E)-[4-(Decyloxy)benzylidene]amino}phenyl)ethanone | C25H33NO2

1-(4-{(E)-[4-(Decyloxy)benzylidene]amino}phenyl)ethanone

  • Molecular FormulaC25H33NO2
  • Average mass379.535 Da
  • Monoisotopic mass379.251129 Da
  • ChemSpider ID2034506

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-{(E)-[4-(Decyloxy)benzyliden]amino}phenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{(E)-[4-(Decyloxy)benzylidene]amino}phenyl)ethanone [ACD/IUPAC Name]
1-(4-{(E)-[4-(Décyloxy)benzylidène]amino}phényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[[(1E)-[4-(decyloxy)phenyl]methylene]amino]phenyl]- [ACD/Index Name]
(E)-1-(4-((4-(decyloxy)benzylidene)amino)phenyl)ethanone
1-(4-(((1E)-(4-(decyloxy)phenyl)methylidene)amino)phenyl)ethanone
1-(4-(((1E)-(4-(decyloxy)phenyl)methylidene)amino)phenyl)ethanone (en)
1-[4-[(4-DECOXYPHENYL)METHYLIDENEAMINO]PHENYL]ETHANONE
23596-11-4 [RN]
MFCD01846547

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 527.5±35.0 °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: 181.6±20.4 °C
    Index of Refraction: 1.524
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.62
    ACD/LogD (pH 5.5): 8.18
    ACD/BCF (pH 5.5): 976799.06
    ACD/KOC (pH 5.5): 674317.00
    ACD/LogD (pH 7.4): 8.19
    ACD/BCF (pH 7.4): 978419.81
    ACD/KOC (pH 7.4): 675435.88
    Polar Surface Area: 39 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 35.6±7.0 dyne/cm
    Molar Volume: 384.6±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-007 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):  0.002029
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.212E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.7787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.2410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3511
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8613 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022E+006
      Log Koc:  6.010 

 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 = 1.946 (BCF = 88.22)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8389  hours   (349.5 days)
    Half-Life from Model Lake : 9.168E+004  hours   (3820 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0596          5.15         1000       
   Water     1.94            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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