ChemSpider 2D Image | 5-[(5-Bromo-2-ethoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid | C20H23BrN2O4

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

  • Molecular FormulaC20H23BrN2O4
  • Average mass435.312 Da
  • Monoisotopic mass434.084106 Da
  • ChemSpider ID3915255

More details:

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

5-[(5-Brom-2-ethoxybenzyl)amino]-2-(4-morpholinyl)benzoesäure [German] [ACD/IUPAC Name]
5-[(5-Bromo-2-ethoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid [ACD/IUPAC Name]
Acide 5-[(5-bromo-2-éthoxybenzyl)amino]-2-(4-morpholinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[(5-bromo-2-ethoxyphenyl)methyl]amino]-2-(4-morpholinyl)- [ACD/Index Name]
5-((5-bromo-2-ethoxybenzyl)amino)-2-morpholinobenzoic acid
5-(5-Bromo-2-ethoxy-benzylamino)-2-morpholin-4-yl-benzoic acid
5-[(5-bromo-2-ethoxybenzyl)amino]-2-(morpholin-4-yl)benzoic acid
5-[(5-bromo-2-ethoxybenzyl)amino]-2-morpholin-4-ylbenzoic acid
5-[(5-bromo-2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
5-{[(5-BROMO-2-ETHOXYPHENYL)METHYL]AMINO}-2-(MORPHOLIN-4-YL)BENZOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 610.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 323.2±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 2.74
    ACD/KOC (pH 5.5): 14.79
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 1.80
    ACD/KOC (pH 7.4): 9.70
    Polar Surface Area: 71 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 302.1±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  0.06999
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59434 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 :   2.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -15.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0476
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7449  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0373
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4438
 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):  4.55E-007 Pa (3.41E-009 mm Hg)
  Log Koa (Koawin est  ): 20.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6 
       Octanol/air (Koa) model:  3.94E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.6113 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588.7
      Log Koc:  2.770 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.288E+013  hours   (2.203E+012 days)
    Half-Life from Model Lake : 5.769E+014  hours   (2.404E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.25e-008       1.38         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.98e+003 hr

    Click to predict properties on the Chemicalize site


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