ChemSpider 2D Image | 5-[(4-Bromobenzyl)amino]-2-(4-morpholinyl)benzoic acid | C18H19BrN2O3

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

  • Molecular FormulaC18H19BrN2O3
  • Average mass391.259 Da
  • Monoisotopic mass390.057892 Da
  • ChemSpider ID1496457

More details:

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

5-[(4-Brombenzyl)amino]-2-(4-morpholinyl)benzoesäure [German] [ACD/IUPAC Name]
5-[(4-Bromobenzyl)amino]-2-(4-morpholinyl)benzoic acid [ACD/IUPAC Name]
Acide 5-[(4-bromobenzyl)amino]-2-(4-morpholinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[(4-bromophenyl)methyl]amino]-2-(4-morpholinyl)- [ACD/Index Name]
morpholinium, 4-[4-[[(4-bromophenyl)methyl]amino]-2-carboxyphenyl]-, inner salt
5-(4-Bromo-benzylamino)-2-morpholin-4-yl-benzoic acid
5-[(4-bromobenzyl)amino]-2-(morpholin-4-ium-4-yl)benzoate
5-[(4-bromobenzyl)amino]-2-(morpholin-4-yl)benzoic acid
5-[(4-bromobenzyl)amino]-2-morpholin-4-ylbenzoic acid
5-[(4-bromophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 586.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 308.3±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 8.01
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.32
    Polar Surface Area: 62 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 261.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.4054
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9094 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 :   2.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -13.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1586
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8880  (months      )
   Biowin4 (Primary Survey Model) :   2.7314  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0684
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6637
 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):  3.59E-006 Pa (2.69E-008 mm Hg)
  Log Koa (Koawin est  ): 18.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  8.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.4243 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.3
      Log Koc:  2.643 

 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: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.926E+012  hours   (1.636E+011 days)
    Half-Life from Model Lake : 4.283E+013  hours   (1.784E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       6.03e-008       1.47         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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