ChemSpider 2D Image | 5-[(2-Methoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid | C19H22N2O4

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

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID580556

More details:

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

5-[(2-Methoxybenzyl)amino]-2-(4-morpholinyl)benzoesäure [German] [ACD/IUPAC Name]
5-[(2-Methoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid [ACD/IUPAC Name]
Acide 5-[(2-méthoxybenzyl)amino]-2-(4-morpholinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[(2-methoxyphenyl)methyl]amino]-2-(4-morpholinyl)- [ACD/Index Name]
morpholinium, 4-[2-carboxy-4-[[(2-methoxyphenyl)methyl]amino]phenyl]-, inner salt
5-(2-Methoxy-benzylamino)-2-morpholin-4-yl-benzoic acid
5-[(2-methoxybenzyl)amino]-2-(morpholin-4-ium-4-yl)benzoate
5-[(2-methoxybenzyl)amino]-2-(morpholin-4-yl)benzoic acid
5-[(2-methoxybenzyl)amino]-2-morpholin-4-ylbenzoic acid
5-[(2-methoxyphenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43266002 [DBID]
MLS000039730 [DBID]
SMR000035989 [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: 560.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 293.0±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.35
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.31
    Polar Surface Area: 71 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 269.4±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-010  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  3.951
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4843 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 :   4.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -14.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1069
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0738  (months      )
   Biowin4 (Primary Survey Model) :   3.0325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1058
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5652
 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):  5.41E-006 Pa (4.06E-008 mm Hg)
  Log Koa (Koawin est  ): 18.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  8.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.9572 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.1
      Log Koc:  2.295 

 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: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.473E+013  hours   (1.031E+012 days)
    Half-Life from Model Lake : 2.698E+014  hours   (1.124E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       6.45e-009       1.28         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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