ChemSpider 2D Image | Tetrahydro-N-[(4-methoxyphenyl)methylene]-4-(3-methylbutyl)-2-(1-methylethyl)-2H-pyran-4-ethanamine | C23H37NO2

Tetrahydro-N-[(4-methoxyphenyl)methylene]-4-(3-methylbutyl)-2-(1-methylethyl)-2H-pyran-4-ethanamine

  • Molecular FormulaC23H37NO2
  • Average mass359.545 Da
  • Monoisotopic mass359.282440 Da
  • ChemSpider ID4280638

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-{2-[2-Isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-{2-[2-Isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-{2-[2-Isopropyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthyl}-1-(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanamine, tetrahydro-N-[(1E)-(4-methoxyphenyl)methylene]-4-(3-methylbutyl)-2-(1-methylethyl)- [ACD/Index Name]
859140-40-2 [RN]
Tetrahydro-N-[(4-methoxyphenyl)methylene]-4-(3-methylbutyl)-2-(1-methylethyl)-2H-pyran-4-ethanamine
(E)-[(4-METHOXYPHENYL)METHYLIDENE]({2-[4-(3-METHYLBUTYL)-2-(PROPAN-2-YL)OXAN-4-YL]ETHYL})AMINE
(E)-{2-[2-ISOPROPYL-4-(3-METHYLBUTYL)OXAN-4-YL]ETHYL}[(4-METHOXYPHENYL)METHYLIDENE]AMINE
(E)-2-(4-isopentyl-2-isopropyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzylidene)ethanamine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 459.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 186.0±14.3 °C
    Index of Refraction: 1.509
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 7769.79
    ACD/KOC (pH 5.5): 14413.65
    ACD/LogD (pH 7.4): 6.18
    ACD/BCF (pH 7.4): 29111.05
    ACD/KOC (pH 7.4): 54003.61
    Polar Surface Area: 31 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 32.2±7.0 dyne/cm
    Molar Volume: 364.4±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-007  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  0.006215
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.527E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -4.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1770
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1257  (months      )
   Biowin4 (Primary Survey Model) :   3.2429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8722
 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):  0.000668 Pa (5.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  0.0914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8218 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.136E+005
      Log Koc:  5.330 

 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 = 4.656 (BCF = 4.533e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1855  hours   (77.31 days)
    Half-Life from Model Lake :  2.04E+004  hours   (850 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0349          3.68         1000       
   Water     1.58            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

    Click to predict properties on the Chemicalize site


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