ChemSpider 2D Image | N-(4-Ethylbenzyl)-2-(4-methoxyphenyl)ethanamine | C18H23NO

N-(4-Ethylbenzyl)-2-(4-methoxyphenyl)ethanamine

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID1512636

More details:

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

Benzeneethanamine, N-[(4-ethylphenyl)methyl]-4-methoxy- [ACD/Index Name]
N-(4-Ethylbenzyl)-2-(4-methoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
N-(4-Ethylbenzyl)-2-(4-methoxyphenyl)ethanamine [ACD/IUPAC Name]
N-(4-Éthylbenzyl)-2-(4-méthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
N-(4-ethylbenzyl)-N-[2-(4-methoxyphenyl)ethyl]amine
(4-ethylbenzyl)[2-(4-methoxyphenyl)ethyl]amine
(4-Ethyl-benzyl)-[2-(4-methoxy-phenyl)-ethyl]-amine
[(4-ETHYLPHENYL)METHYL][2-(4-METHOXYPHENYL)ETHYL]AMINE
444907-15-7 [RN]
MFCD02052582 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15362014 [DBID]
BIM-0037987.P001 [DBID]
CBMicro_037873 [DBID]
EU-0007908 [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: 397.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 170.0±13.2 °C
Index of Refraction: 1.552
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 5.74
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 11.48
ACD/KOC (pH 7.4): 50.09
Polar Surface Area: 21 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 265.1±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-005 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):  20.82
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.720E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0144
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0881
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0439
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5515 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.908E+004
      Log Koc:  4.950 

 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 = 2.866 (BCF = 734)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.688E+004  hours   (3203 days)
    Half-Life from Model Lake : 8.388E+005  hours   (3.495E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0418          2.18         1000       
   Water     12.1            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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