ChemSpider 2D Image | 1-{3-[(Diethylamino)methyl]-4-methoxyphenyl}ethanone | C14H21NO2

1-{3-[(Diethylamino)methyl]-4-methoxyphenyl}ethanone

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID690646

More details:






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

1-{3-[(Diethylamino)methyl]-4-methoxyphenyl}ethanon [German] [ACD/IUPAC Name]
1-{3-[(Diethylamino)methyl]-4-methoxyphenyl}ethanone [ACD/IUPAC Name]
1-{3-[(Diéthylamino)méthyl]-4-méthoxyphényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[(diethylamino)methyl]-4-methoxyphenyl]- [ACD/Index Name]
1-(3-((Diethylamino)methyl)-4-methoxyphenyl)ethanone
1-(3-[(Diethylamino)methyl]-4-methoxyphenyl)ethan-1-one
1-(3-[(DIETHYLAMINO)METHYL]-4-METHOXYPHENYL)ETHANONE
1-(3-Diethylaminomethyl-4-methoxy-phenyl)-ethanone
1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethanone
1-{3-[(diethylamino)methyl]-4-methoxyphenyl}ethan-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 340.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.5±25.1 °C
    Index of Refraction: 1.510
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.02
    Polar Surface Area: 30 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 234.6±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) =  2.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  323.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000117  (Modified Grain method)
        Subcooled liquid VP: 0.000542 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):  2167
           log Kow used: 2.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1819.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.60E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.672E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.49  (KowWin est)
      Log Kaw used:  -7.640  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.130
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5690
       Biowin2 (Non-Linear Model)     :   0.3185
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3437  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2751  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3096
       Biowin6 (MITI Non-Linear Model):   0.1444
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0126
     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):  0.0723 Pa (0.000542 mm Hg)
      Log Koa (Koawin est  ): 10.130
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.15E-005 
           Octanol/air (Koa) model:  0.00331 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0015 
           Mackay model           :  0.00331 
           Octanol/air (Koa) model:  0.209 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 117.2073 E-12 cm3/molecule-sec
          Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.095 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0024 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  474.2
          Log Koc:  2.676 
    
     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 = 0.377 (BCF = 2.384)
           log Kow used: 2.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.604E+006  hours   (6.683E+004 days)
        Half-Life from Model Lake :  1.75E+007  hours   (7.29E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.07  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.97  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       0.00446         2.19         1000       
       Water     16.4            900          1000       
       Soil      83.4            1.8e+003     1000       
       Sediment  0.132           8.1e+003     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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