ChemSpider 2D Image | (3-Ethoxy-4-methoxy-benzyl)-phenethyl-amine | C18H23NO2

(3-Ethoxy-4-methoxy-benzyl)-phenethyl-amine

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID1511004

More details:






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

(3-Ethoxy-4-methoxy-benzyl)-phenethyl-amine
101781-84-4 [RN]
Benzeneethanamine, N-[(3-ethoxy-4-methoxyphenyl)methyl]- [ACD/Index Name]
N-(3-Ethoxy-4-methoxybenzyl)-2-phenylethanamin [German] [ACD/IUPAC Name]
N-(3-Ethoxy-4-methoxybenzyl)-2-phenylethanamine [ACD/IUPAC Name]
N-(3-Éthoxy-4-méthoxybenzyl)-2-phényléthanamine [French] [ACD/IUPAC Name]
(3-ethoxy-4-methoxybenzyl)(2-phenylethyl)amine
(3-ethoxy-4-methoxybenzyl)(2-phenylethyl)amine x1HBr
[(3-ETHOXY-4-METHOXYPHENYL)METHYL](2-PHENYLETHYL)AMINE
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine

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

BAS 01124835 [DBID]
ChemDiv2_000557 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 407.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 174.6±15.4 °C
    Index of Refraction: 1.547
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.07
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 7.37
    ACD/KOC (pH 7.4): 54.20
    Polar Surface Area: 30 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 272.8±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) =  3.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  386.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  132.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-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):  116.6
           log Kow used: 3.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.9715 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.69E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.863E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.65  (KowWin est)
      Log Kaw used:  -7.563  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.213
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2121
       Biowin2 (Non-Linear Model)     :   0.9990
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5699  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3409
       Biowin6 (MITI Non-Linear Model):   0.1490
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5879
     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  ): 11.213
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00124 
           Octanol/air (Koa) model:  0.0401 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.043 
           Mackay model           :  0.0905 
           Octanol/air (Koa) model:  0.762 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 141.5882 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.907 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    :  3.815E+004
          Log Koc:  4.581 
    
     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 = 2.109 (BCF = 128.4)
           log Kow used: 3.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.478E+006  hours   (6.16E+004 days)
        Half-Life from Model Lake : 1.613E+007  hours   (6.72E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.92  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.70  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       0.00486         1.81         1000       
       Water     11.8            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  1.22            8.1e+003     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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