ChemSpider 2D Image | 4-[(E)-{[2-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-diethylaniline | C23H34N2

4-[(E)-{[2-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-diethylaniline

  • Molecular FormulaC23H34N2
  • Average mass338.530 Da
  • Monoisotopic mass338.272186 Da
  • ChemSpider ID2127633

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{[2-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-diethylanilin [German] [ACD/IUPAC Name]
4-[(E)-{[2-(Adamantan-1-yl)ethyl]imino}methyl]-N,N-diethylaniline [ACD/IUPAC Name]
4-[(E)-{[2-(Adamantan-1-yl)éthyl]imino}méthyl]-N,N-diéthylaniline [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-ethanamine, N-[(1E)-[4-(diethylamino)phenyl]methylene]- [ACD/Index Name]
(E)-4-(((2-(adamantan-1-yl)ethyl)imino)methyl)-N,N-diethylaniline
4-({[2-(1-adamantyl)ethyl]imino}methyl)-N,N-diethylaniline
418778-89-9 [RN]
N,N-diethyl-4-[(E)-{[2-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]imino}methyl]aniline

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

ZINC04980839 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 467.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.7±24.0 °C
    Index of Refraction: 1.601
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 1001.84
    ACD/KOC (pH 5.5): 1785.86
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 21311.60
    ACD/KOC (pH 7.4): 37989.60
    Polar Surface Area: 16 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 307.8±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  0.009125
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -3.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1972
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9841  (months      )
   Biowin4 (Primary Survey Model) :   2.9179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0651
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5785
 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):  0.000657 Pa (4.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8773 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+006
      Log Koc:  6.082 

 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 = 4.620 (BCF = 4.172e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      52.69  hours   (2.195 days)
    Half-Life from Model Lake :      729.1  hours   (30.38 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0123          1.18         1000       
   Water     1.62            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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