ChemSpider 2D Image | 2-(4-Ethoxy-3,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine | C20H27NO4

2-(4-Ethoxy-3,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine

  • Molecular FormulaC20H27NO4
  • Average mass345.433 Da
  • Monoisotopic mass345.194000 Da
  • ChemSpider ID8580731

More details:

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

2-(4-Ethoxy-3,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Ethoxy-3,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(4-Éthoxy-3,5-diméthoxyphényl)-N-(2-méthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 4-ethoxy-3,5-dimethoxy-N-[(2-methoxyphenyl)methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 199.7±16.8 °C
Index of Refraction: 1.535
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 31.78
Polar Surface Area: 49 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 320.8±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  57.26
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3192
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1529  (months      )
   Biowin4 (Primary Survey Model) :   3.6326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5370
   Biowin6 (MITI Non-Linear Model):   0.2626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7574
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 13.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  9.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.1812 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.357 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.893E+005
      Log Koc:  5.590 

 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 = 2.068 (BCF = 116.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.65E+008  hours   (1.938E+007 days)
    Half-Life from Model Lake : 5.073E+009  hours   (2.114E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       2.04e-005       0.879        1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.978           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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