ChemSpider 2D Image | 2-(4-Methoxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)benzyl]ethanaminium | C25H30NO3

2-(4-Methoxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)benzyl]ethanaminium

  • Molecular FormulaC25H30NO3
  • Average mass392.510 Da
  • Monoisotopic mass392.222015 Da
  • ChemSpider ID6933849

  • Charge - Charge

More details:

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

2-(4-Methoxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)benzyl]ethanaminium [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)benzyl]ethanaminium [German] [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-[3-méthoxy-4-(2-phényléthoxy)benzyl]éthanaminium [French] [ACD/IUPAC Name]
Benzeneethanaminium, 4-methoxy-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]- [ACD/Index Name]

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

ZINC07540146 [DBID]

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

Density:
Boiling Point: 545.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 235.0±19.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 12.50
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 73.15
ACD/KOC (pH 7.4): 251.79
Polar Surface Area: 44 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-008 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):  0.8015
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0094158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3481
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0564  (months      )
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1975
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2624
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7199 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.802E+006
      Log Koc:  6.681 

 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 = 3.486 (BCF = 3062)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+008  hours   (1.513E+007 days)
    Half-Life from Model Lake : 3.962E+009  hours   (1.651E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.000327        1.49         1000       
   Water     4.32            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  33              1.3e+004     0          
     Persistence Time: 4.15e+003 hr

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