ChemSpider 2D Image | N-(3-Ethoxy-4-methoxybenzyl)-2,5-dimethylaniline | C18H23NO2

N-(3-Ethoxy-4-methoxybenzyl)-2,5-dimethylaniline

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID649704

More details:

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

(2,5-Dimethyl-phenyl)-(3-ethoxy-4-methoxy-benzyl)-amine
Benzenemethanamine, N-(2,5-dimethylphenyl)-3-ethoxy-4-methoxy- [ACD/Index Name]
N-(3-Ethoxy-4-methoxybenzyl)-2,5-dimethylanilin [German] [ACD/IUPAC Name]
N-(3-Ethoxy-4-methoxybenzyl)-2,5-dimethylaniline [ACD/IUPAC Name]
N-(3-Éthoxy-4-méthoxybenzyl)-2,5-diméthylaniline [French] [ACD/IUPAC Name]
(2,5-dimethylphenyl)(3-ethoxy-4-methoxybenzyl)amine
(2,5-dimethylphenyl)[(3-ethoxy-4-methoxyphenyl)methyl]amine
332851-28-2 [RN]
AC1LEWRI
AGN-PC-0JVRZ4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822835 [DBID]
BAS 01840857 [DBID]
ZINC00182873 [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: 415.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 177.2±16.8 °C
    Index of Refraction: 1.574
    Molar Refractivity: 88.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1325.08
    ACD/KOC (pH 5.5): 5934.66
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1358.39
    ACD/KOC (pH 7.4): 6083.83
    Polar Surface Area: 30 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 266.7±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  3.422
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57737 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.3448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2226
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5423
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.0571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.6971 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6680
      Log Koc:  3.825 

 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 = 2.582 (BCF = 381.6)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.178E+005  hours   (2.158E+004 days)
    Half-Life from Model Lake : 5.649E+006  hours   (2.354E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00725         1.29         1000       
   Water     9.08            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  5.1             1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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