ChemSpider 2D Image | (E)-1-(3,4-Dimethoxyphenyl)-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]methanimine | C25H33NO3

(E)-1-(3,4-Dimethoxyphenyl)-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]methanimine

  • Molecular FormulaC25H33NO3
  • Average mass395.534 Da
  • Monoisotopic mass395.246033 Da
  • ChemSpider ID3049471

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3,4-Dimethoxyphenyl)-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-(3,4-Dimethoxyphenyl)-N-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]methanimine [ACD/IUPAC Name]
(E)-1-(3,4-Diméthoxyphényl)-N-[3-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-3-phénylpropyl]méthanimine [French] [ACD/IUPAC Name]
2H-Pyran-4-propanamine, N-[(1E)-(3,4-dimethoxyphenyl)methylene]tetrahydro-2,2-dimethyl-γ-phenyl- [ACD/Index Name]
(E)-N-(3,4-dimethoxybenzylidene)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropan-1-amine
1-(3,4-DIMETHOXYPHENYL)-N-[3-(2,2-DIMETHYLOXAN-4-YL)-3-PHENYLPROPYL]METHANIMINE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 511.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 210.4±22.6 °C
    Index of Refraction: 1.536
    Molar Refractivity: 117.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 2499.31
    ACD/KOC (pH 5.5): 7389.72
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5758.78
    ACD/KOC (pH 7.4): 17027.00
    Polar Surface Area: 40 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 35.7±7.0 dyne/cm
    Molar Volume: 375.4±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.03318
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.000E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -7.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4745
   Biowin2 (Non-Linear Model)     :   0.2916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9352  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5798
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  6.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4643 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.37E+005
      Log Koc:  5.528 

 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 = 3.802 (BCF = 6334)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+006  hours   (7.001E+004 days)
    Half-Life from Model Lake : 1.833E+007  hours   (7.638E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.00919         3.31         1000       
   Water     2.97            1.44e+003    1000       
   Soil      50.1            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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