ChemSpider 2D Image | (E)-1-[4-(Decyloxy)phenyl]-N-[4-(3,6-dihydro-2H-pyran-4-ylmethoxy)phenyl]methanimine | C29H39NO3

(E)-1-[4-(Decyloxy)phenyl]-N-[4-(3,6-dihydro-2H-pyran-4-ylmethoxy)phenyl]methanimine

  • Molecular FormulaC29H39NO3
  • Average mass449.625 Da
  • Monoisotopic mass449.292999 Da
  • ChemSpider ID3009805

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[4-(Decyloxy)phenyl]-N-[4-(3,6-dihydro-2H-pyran-4-ylmethoxy)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-[4-(Decyloxy)phenyl]-N-[4-(3,6-dihydro-2H-pyran-4-ylmethoxy)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-[4-(Décyloxy)phényl]-N-[4-(3,6-dihydro-2H-pyran-4-ylméthoxy)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-[4-(decyloxy)phenyl]methylene]-4-[(3,6-dihydro-2H-pyran-4-yl)methoxy]- [ACD/Index Name]
(4-Decyloxy-benzylidene)-[4-(3,6-dihydro-2H-pyran-4-ylmethoxy)-phenyl]-amine
(E)-N-(4-(decyloxy)benzylidene)-4-((3,6-dihydro-2H-pyran-4-yl)methoxy)aniline
139091-93-3 [RN]
N-{(E)-[4-(Decyloxy)phenyl]methylene}-4-(3,6-dihydro-2H-pyran-4-ylmethoxy)aniline
N-{(E)-[4-(decyloxy)phenyl]methylidene}-4-(3,6-dihydro-2H-pyran-4-ylmethoxy)aniline

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 592.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 248.6±22.6 °C
    Index of Refraction: 1.533
    Molar Refractivity: 135.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 7.94
    ACD/LogD (pH 5.5): 8.52
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 995999.38
    ACD/LogD (pH 7.4): 8.56
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1080007.50
    Polar Surface Area: 40 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 436.8±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) =  8.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.07E-009 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):  5.451e-005
       log Kow used: 8.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011457 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.571E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.71  (KowWin est)
  Log Kaw used:  -5.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5584
   Biowin2 (Non-Linear Model)     :   0.3857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3665
 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):  5.43E-007 Pa (4.07E-009 mm Hg)
  Log Koa (Koawin est  ): 14.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53 
       Octanol/air (Koa) model:  42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.8016 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.704E+006
      Log Koc:  6.756 

 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 = 0.966 (BCF = 9.251)
       log Kow used: 8.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+004  hours   (704.8 days)
    Half-Life from Model Lake : 1.847E+005  hours   (7697 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00665         0.441        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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