ChemSpider 2D Image | 2-[(3,4-Dimethoxybenzyl)amino]-1-phenylethanol | C17H21NO3

2-[(3,4-Dimethoxybenzyl)amino]-1-phenylethanol

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID3907293

More details:






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

110339-51-0 [RN]
2-[(3,4-Dimethoxybenzyl)amino]-1-phenylethanol [ACD/IUPAC Name]
2-[(3,4-Dimethoxybenzyl)amino]-1-phenylethanol [German] [ACD/IUPAC Name]
2-[(3,4-Diméthoxybenzyl)amino]-1-phényléthanol [French] [ACD/IUPAC Name]
2-{[(3,4-dimethoxyphenyl)methyl]amino}-1-phenylethan-1-ol
Benzenemethanol, α-[[[(3,4-dimethoxyphenyl)methyl]amino]methyl]- [ACD/Index Name]
N-3,4-Dimethoxy benzyl-2-hydroxyl-2-phenyl ethyl amine
2-((3,4-Dimethoxybenzyl)amino)-1-phenylethanol
2-(3,4-Dimethoxy-benzylamino)-1-phenyl-ethanol
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylethanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 435.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 217.5±25.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.17
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 9.08
    ACD/KOC (pH 7.4): 110.41
    Polar Surface Area: 51 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 254.5±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) =  1.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.04E-009  (Modified Grain method)
        Subcooled liquid VP: 1.14E-007 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):  6145
           log Kow used: 1.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1349.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.84E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.716E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.62  (KowWin est)
      Log Kaw used:  -12.124  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.744
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3152
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6543  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7650  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4927
       Biowin6 (MITI Non-Linear Model):   0.3020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8495
     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):  1.52E-005 Pa (1.14E-007 mm Hg)
      Log Koa (Koawin est  ): 13.744
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.197 
           Octanol/air (Koa) model:  13.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.877 
           Mackay model           :  0.94 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 143.3681 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.895 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1034
          Log Koc:  3.015 
    
     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 = -0.104 (BCF = 0.7871)
           log Kow used: 1.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.394E+010  hours   (2.247E+009 days)
        Half-Life from Model Lake : 5.884E+011  hours   (2.452E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  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       1.94e-006       1.79         1000       
       Water     30.5            900          1000       
       Soil      69.4            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.24e+003 hr
    
    
    
    
                        

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