ChemSpider 2D Image | N-[4-(dimethylamino)benzylidene]-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}amine | C25H34N2O2

N-[4-(dimethylamino)benzylidene]-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}amine

  • Molecular FormulaC25H34N2O2
  • Average mass394.550 Da
  • Monoisotopic mass394.262024 Da
  • ChemSpider ID3721837

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Pyran-4-ethanamine, N-[(1E)-[4-(dimethylamino)phenyl]methylene]tetrahydro-4-(4-methoxyphenyl)-2,2-dimethyl- [ACD/Index Name]
4-[(E)-({2-[4-(4-Methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}imino)methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(E)-({2-[4-(4-Methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}imino)methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(E)-({2-[4-(4-Méthoxyphényl)-2,2-diméthyltétrahydro-2H-pyran-4-yl]éthyl}imino)méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
N-[4-(dimethylamino)benzylidene]-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}amine
(E)-4-(((2-(4-(4-methoxyphenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl)imino)methyl)-N,N-dimethylaniline
306967-02-2 [RN]
4-[(E)-2-[4-(4-METHOXYPHENYL)-2,2-DIMETHYLOXAN-4-YL]ETHYLIMINOMETHYL]-N,N-DIMETHYLANILINE
FIVMSMFFNOEBKL-UHFFFAOYSA-N

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

AJ-292/40407944 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 524.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±28.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 120.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 207.78
    ACD/KOC (pH 5.5): 613.63
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 3994.99
    ACD/KOC (pH 7.4): 11798.09
    Polar Surface Area: 34 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 35.8±7.0 dyne/cm
    Molar Volume: 384.2±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.02465
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.214E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2289
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0015
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4227
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  42.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8626 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+005
      Log Koc:  5.046 

 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 = 3.924 (BCF = 8386)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.307E+006  hours   (3.461E+005 days)
    Half-Life from Model Lake : 9.062E+007  hours   (3.776E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.000837        1.15         1000       
   Water     1.25            4.32e+003    1000       
   Soil      58.9            8.64e+003    1000       
   Sediment  39.9            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

    Click to predict properties on the Chemicalize site


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