ChemSpider 2D Image | 4-[(E)-{[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]imino}methyl]-N,N-dimethylaniline | C24H32N2O

4-[(E)-{[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]imino}methyl]-N,N-dimethylaniline

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID3617392

  • 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-2,2-dimethyl-4-phenyl- [ACD/Index Name]
4-[(E)-{[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]imino}methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(E)-{[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]imino}methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(E)-{[2-(2,2-Diméthyl-4-phényltétrahydro-2H-pyran-4-yl)éthyl]imino}méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
(E)-4-(((2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl)imino)methyl)-N,N-dimethylaniline
371934-44-0 [RN]
4-[(E)-2-(2,2-DIMETHYL-4-PHENYLOXAN-4-YL)ETHYLIMINOMETHYL]-N,N-DIMETHYLANILINE

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 496.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.1±24.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 145.81
    ACD/KOC (pH 5.5): 476.14
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 2804.28
    ACD/KOC (pH 7.4): 9157.30
    Polar Surface Area: 25 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 36.2±7.0 dyne/cm
    Molar Volume: 362.5±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  0.04417
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -7.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2184
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7221  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0966
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3984
 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):  0.000102 Pa (7.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0294 
       Octanol/air (Koa) model:  2.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.515 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0330 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+005
      Log Koc:  5.194 

 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 = 3.861 (BCF = 7265)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+005  hours   (1.965E+004 days)
    Half-Life from Model Lake : 5.146E+006  hours   (2.144E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00302         1.15         1000       
   Water     1.51            4.32e+003    1000       
   Soil      55.6            8.64e+003    1000       
   Sediment  42.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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