ChemSpider 2D Image | 2-(4-Morpholinyl)-5-[(2,3,4-trimethoxybenzyl)amino]benzoate | C21H25N2O6

2-(4-Morpholinyl)-5-[(2,3,4-trimethoxybenzyl)amino]benzoate

  • Molecular FormulaC21H25N2O6
  • Average mass401.434 Da
  • Monoisotopic mass401.171814 Da
  • ChemSpider ID5555897

  • Charge - Charge

More details:

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

2-(4-Morpholinyl)-5-[(2,3,4-trimethoxybenzyl)amino]benzoat [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-5-[(2,3,4-trimethoxybenzyl)amino]benzoate [ACD/IUPAC Name]
2-(4-Morpholinyl)-5-[(2,3,4-triméthoxybenzyl)amino]benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 2-(4-morpholinyl)-5-[[(2,3,4-trimethoxyphenyl)methyl]amino]-, ion(1-) [ACD/Index Name]

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

ZINC04386317 [DBID]

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

Density:
Boiling Point: 597.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 315.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 92 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-009 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):  5.204
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -17.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3422
   Biowin2 (Non-Linear Model)     :   0.2501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8249  (months      )
   Biowin4 (Primary Survey Model) :   3.1001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3020
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1775
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 20.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  6.67E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.5140 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.879 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  457.5
      Log Koc:  2.660 

 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: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.677E+015  hours   (3.199E+014 days)
    Half-Life from Model Lake : 8.375E+016  hours   (3.489E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       4.06e-010       0.896        1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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