ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(2-{[3-(4-morpholinyl)propyl]carbamoyl}phenyl)benzamide | C24H31N3O6

3,4,5-Trimethoxy-N-(2-{[3-(4-morpholinyl)propyl]carbamoyl}phenyl)benzamide

  • Molecular FormulaC24H31N3O6
  • Average mass457.519 Da
  • Monoisotopic mass457.221283 Da
  • ChemSpider ID21359504

More details:

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

3,4,5-Trimethoxy-N-(2-{[3-(4-morpholinyl)propyl]carbamoyl}phenyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(2-{[3-(4-morpholinyl)propyl]carbamoyl}phenyl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(2-{[3-(4-morpholinyl)propyl]carbamoyl}phényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[2-[[[3-(4-morpholinyl)propyl]amino]carbonyl]phenyl]- [ACD/Index Name]
3,4,5-trimethoxy-N-(2-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)benzamide
3,4,5-trimethoxy-N-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzamide
947935-86-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 606.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.4±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 125.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.77
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 10.49
    ACD/KOC (pH 7.4): 164.66
    Polar Surface Area: 98 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 378.3±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-016  (Modified Grain method)
    Subcooled liquid VP: 7.61E-013 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):  35.63
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  257.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -19.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6418  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3843
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3111
 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):  1.01E-010 Pa (7.61E-013 mm Hg)
  Log Koa (Koawin est  ): 20.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+004 
       Octanol/air (Koa) model:  1.91E+008 
   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 = 263.4027 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.237 Min
   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    :  874.6
      Log Koc:  2.942 

 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 = 0.719 (BCF = 5.235)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.771E+017  hours   (2.405E+016 days)
    Half-Life from Model Lake : 6.296E+018  hours   (2.623E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.88e-008       0.975        1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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