ChemSpider 2D Image | 3,5-Dimethoxy-N-[2-(4-morpholinyl)phenyl]benzamide | C19H22N2O4

3,5-Dimethoxy-N-[2-(4-morpholinyl)phenyl]benzamide

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID1981977

More details:

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

3,5-Dimethoxy-N-[2-(4-morpholinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-[2-(4-morpholinyl)phenyl]benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-[2-(4-morpholinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[2-(4-morpholinyl)phenyl]- [ACD/Index Name]
3,5-dimethoxy-N-(2-morpholin-4-ylphenyl)benzamide
3,5-Dimethoxy-N-(2-morpholin-4-yl-phenyl)-benzamide
3,5-dimethoxy-N-[2-(morpholin-4-yl)phenyl]benzamide
839695-41-9 [RN]
AC1MADWR
AGN-PC-0KJJ0J
More...

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

MLS000057938 [DBID]
SMR000064959 [DBID]
ZINC03560455 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.5±28.7 °C
    Index of Refraction: 1.603
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 33.71
    ACD/KOC (pH 5.5): 356.60
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.21
    ACD/KOC (pH 7.4): 689.98
    Polar Surface Area: 60 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 279.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-008 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):  20.72
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.938 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.175E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -13.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0086  (months      )
   Biowin4 (Primary Survey Model) :   3.4157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2645
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0151
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 16.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  1.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.1069 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.9
      Log Koc:  2.338 

 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 = 1.573 (BCF = 37.45)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+012  hours   (9.687E+010 days)
    Half-Life from Model Lake : 2.536E+013  hours   (1.057E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.89e-007       1.01         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement