ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide | C21H24N2O6

3,4,5-Trimethoxy-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC21H24N2O6
  • Average mass400.425 Da
  • Monoisotopic mass400.163422 Da
  • ChemSpider ID20710989

More details:






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

3,4,5-Trimethoxy-N-[3-(4-morpholinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[3-(4-morpholinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[3-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
3,4,5-trimethoxy-N-[3-(morpholin-4-ylcarbonyl)phenyl]benzamide
3,4,5-trimethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
3,4,5-Trimethoxy-N-[3-(morpholine-4-carbonyl)-phenyl]-benzamide
940505-04-4 [RN]
AGN-PC-01D5A0
AKOS000502013
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.9±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.85
ACD/KOC (pH 5.5): 123.22
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.85
ACD/KOC (pH 7.4): 123.22
Polar Surface Area: 86 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 316.5±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.77E-010 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):  1013
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.074E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -15.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0256
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0228  (months      )
   Biowin4 (Primary Survey Model) :   3.9025  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4907
   Biowin6 (MITI Non-Linear Model):   0.1576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3142
 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):  2.36E-008 Pa (1.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  127 
       Octanol/air (Koa) model:  4.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.0127 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.9
      Log Koc:  2.127 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+014  hours   (8.974E+012 days)
    Half-Life from Model Lake : 2.349E+015  hours   (9.789E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.24e-007       1.71         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement