ChemSpider 2D Image | 5-[(2,4-Dimethoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid | C20H24N2O5

5-[(2,4-Dimethoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid

  • Molecular FormulaC20H24N2O5
  • Average mass372.415 Da
  • Monoisotopic mass372.168518 Da
  • ChemSpider ID1429356

More details:

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

5-[(2,4-Dimethoxybenzyl)amino]-2-(4-morpholinyl)benzoesäure [German] [ACD/IUPAC Name]
5-[(2,4-Dimethoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid [ACD/IUPAC Name]
Benzoic acid, 5-[[(2,4-dimethoxyphenyl)methyl]amino]-2-(4-morpholinyl)- [ACD/Index Name]
morpholinium, 4-[2-carboxy-4-[[(2,4-dimethoxyphenyl)methyl]amino]phenyl]-, inner salt
5-(2,4-Dimethoxy-benzylamino)-2-morpholin-4-yl-benzoic acid
5-[(2,4-dimethoxybenzyl)amino]-2-(morpholin-4-ium-4-yl)benzoate
5-[(2,4-dimethoxybenzyl)amino]-2-(morpholin-4-yl)benzoic acid
5-[(2,4-dimethoxybenzyl)amino]-2-morpholin-4-ylbenzoic acid
5-[(2,4-dimethoxyphenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate
5-[(2,4-dimethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43336725 [DBID]
BAS 12414485 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 593.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 313.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.35
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.56
    Polar Surface Area: 80 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 293.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  2.216
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8543 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 :   2.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -15.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2246
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9494  (months      )
   Biowin4 (Primary Survey Model) :   3.0663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3713
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 19.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  1.76E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.6844 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.957 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.3
      Log Koc:  2.147 

 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: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.362E+014  hours   (1.818E+013 days)
    Half-Life from Model Lake : 4.759E+015  hours   (1.983E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.55e-009       0.899        1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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