ChemSpider 2D Image | 3,5-Dimethoxy-N-[3-(4-morpholinyl)propyl]benzamide | C16H24N2O4

3,5-Dimethoxy-N-[3-(4-morpholinyl)propyl]benzamide

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID1618473

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

3,5-Dimethoxy-N-[3-(4-morpholinyl)propyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-[3-(4-morpholinyl)propyl]benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-[3-(4-morpholinyl)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
(3,5-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)carboxamide
3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
3,5-Dimethoxy-N-(3-morpholin-4-yl-propyl)-benzamide
3,5-dimethoxy-N-(3-morpholinopropyl)benzamide
3,5-dimethoxy-N-[3-(morpholin-4-yl)propyl]benzamide
420092-43-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03216214 [DBID]
BIM-0028675.P001 [DBID]
CBMicro_028631 [DBID]
MLS000121576 [DBID]
SMR000118971 [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: 460.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.4±28.7 °C
    Index of Refraction: 1.523
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.52
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 47.31
    Polar Surface Area: 60 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 275.4±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) =  1.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.76E-009  (Modified Grain method)
        Subcooled liquid VP: 2.82E-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):  1105
           log Kow used: 1.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32348 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.02E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.748E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.17  (KowWin est)
      Log Kaw used:  -14.380  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.550
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5221
       Biowin2 (Non-Linear Model)     :   0.5412
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0838  (months      )
       Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4811
       Biowin6 (MITI Non-Linear Model):   0.2389
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5554
     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):  3.76E-005 Pa (2.82E-007 mm Hg)
      Log Koa (Koawin est  ): 15.550
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0798 
           Octanol/air (Koa) model:  871 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.742 
           Mackay model           :  0.865 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 264.7486 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.088 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  119.7
          Log Koc:  2.078 
    
     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 = 0.199 (BCF = 1.581)
           log Kow used: 1.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.008E+013  hours   (4.2E+011 days)
        Half-Life from Model Lake :   1.1E+014  hours   (4.582E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       5.25e-009       0.97         1000       
       Water     40.9            1.44e+003    1000       
       Soil      59              2.88e+003    1000       
       Sediment  0.0913          1.3e+004     0          
         Persistence Time: 1.34e+003 hr
    
    
    
    
                        

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