ChemSpider 2D Image | Propyl 5-amino-2-(4-morpholinyl)benzoate | C14H20N2O3

Propyl 5-amino-2-(4-morpholinyl)benzoate

  • Molecular FormulaC14H20N2O3
  • Average mass264.320 Da
  • Monoisotopic mass264.147400 Da
  • ChemSpider ID2413237

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

5-Amino-2-(4-morpholinyl)benzoate de propyle [French] [ACD/IUPAC Name]
5-Amino-2-morpholin-4-yl-benzoic acid propyl ester
Benzoic acid, 5-amino-2-(4-morpholinyl)-, propyl ester [ACD/Index Name]
Propyl 5-amino-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Propyl-5-amino-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
876892-54-5 [RN]
AC1MKQNK
AGN-PC-0KPZUM
AP-970/43374123
BBL000299
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12229871 [DBID]
ZINC04386090 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 2.83
    ACD/KOC (pH 5.5): 59.36
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.83
    ACD/KOC (pH 7.4): 122.48
    Polar Surface Area: 65 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 225.9±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) =  3.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  384.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.29E-006  (Modified Grain method)
        Subcooled liquid VP: 1.93E-005 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):  50.07
           log Kow used: 3.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1417.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.36E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.961E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.04  (KowWin est)
      Log Kaw used:  -10.016  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.056
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0095
       Biowin2 (Non-Linear Model)     :   0.0144
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3568  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2892  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2313
       Biowin6 (MITI Non-Linear Model):   0.0662
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3959
     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):  0.00257 Pa (1.93E-005 mm Hg)
      Log Koa (Koawin est  ): 13.056
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00117 
           Octanol/air (Koa) model:  2.79 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0404 
           Mackay model           :  0.0853 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 155.5908 E-12 cm3/molecule-sec
          Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.825 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  84.53
          Log Koc:  1.927 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
      Kb Half-Life at pH 8:     250.370  days   
      Kb Half-Life at pH 7:       6.855  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.639 (BCF = 43.56)
           log Kow used: 3.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.033E+008  hours   (1.681E+007 days)
        Half-Life from Model Lake :   4.4E+009  hours   (1.833E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.04  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     5.92  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       1.89e-005       1.65         1000       
       Water     12.7            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  0.316           8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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