ChemSpider 2D Image | 1-(Adamantan-1-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine | C22H33NO3

1-(Adamantan-1-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID3906345

More details:

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

1-(Adamantan-1-yl)-N-(3,4,5-trimethoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-(3,4,5-triméthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-methanamine, α-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
(1-Adamantan-1-yl-ethyl)-(3,4,5-trimethoxy-benzyl)-amine
(adamantanylethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
[1-(1-adamantyl)ethyl](3,4,5-trimethoxybenzyl)amine
1-(1-adamantyl)-N-(3,4,5-trimethoxybenzyl)ethanamine
1-(tricyclo[3.3.1.13,7]dec-1-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 457.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 201.8±16.8 °C
Index of Refraction: 1.548
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 6.57
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 39.30
ACD/KOC (pH 7.4): 186.04
Polar Surface Area: 40 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 327.8±3.0 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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-008  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  2.843
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16012 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9420
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0427  (months      )
   Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0709
 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):  0.000351 Pa (2.63E-006 mm Hg)
  Log Koa (Koawin est  ): 12.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00856 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.236 
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.8425 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.383 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.872E+005
      Log Koc:  5.769 

 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 = 3.167 (BCF = 1468)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+006  hours   (8.598E+004 days)
    Half-Life from Model Lake : 2.251E+007  hours   (9.379E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00248         0.813        1000       
   Water     6.47            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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