ChemSpider 2D Image | AKOS B023240 | C18H23NO2

AKOS B023240

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID1370618

More details:






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

[2-(3,4-Dimethoxy-phenyl)-ethyl]-(2-methyl-benzyl)-amine
2-(3,4-Dimethoxyphenyl)-N-(2-methylbenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-(2-methylbenzyl)ethanamine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-(2-méthylbenzyl)éthanamine [French] [ACD/IUPAC Name]
356093-47-5 [RN]
AKOS B023240
Benzeneethanamine, 3,4-dimethoxy-N-[(2-methylphenyl)methyl]- [ACD/Index Name]
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylbenzyl)amine
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine

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

AG-690/13701769 [DBID]
BAS 01125207 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 411.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 175.7±16.8 °C
    Index of Refraction: 1.549
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.04
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 8.69
    ACD/KOC (pH 7.4): 51.30
    Polar Surface Area: 30 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 272.6±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) =  3.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  386.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.4E-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):  104.4
           log Kow used: 3.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.0796 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.56E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.036E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.70  (KowWin est)
      Log Kaw used:  -7.643  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.343
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1387
       Biowin2 (Non-Linear Model)     :   0.9967
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3270  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3247
       Biowin6 (MITI Non-Linear Model):   0.1208
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0673
     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  ): 11.343
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00124 
           Octanol/air (Koa) model:  0.0541 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.043 
           Mackay model           :  0.0905 
           Octanol/air (Koa) model:  0.812 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 137.7368 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.932 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    :  3.42E+004
          Log Koc:  4.534 
    
     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 = 2.152 (BCF = 141.9)
           log Kow used: 3.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.779E+006  hours   (7.412E+004 days)
        Half-Life from Model Lake : 1.941E+007  hours   (8.086E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.44  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.21  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       0.00407         1.86         1000       
       Water     11.6            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  1.35            8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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