ChemSpider 2D Image | 4-Oxo-4-{[4-(propoxycarbonyl)phenyl]amino}butanoic acid | C14H17NO5

4-Oxo-4-{[4-(propoxycarbonyl)phenyl]amino}butanoic acid

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID4407561

More details:






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

4-Oxo-4-{[4-(propoxycarbonyl)phenyl]amino}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{[4-(propoxycarbonyl)phenyl]amino}butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-{[4-(propoxycarbonyl)phényl]amino}butanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-carboxy-1-oxopropyl)amino]-, 1-propyl ester [ACD/Index Name]
3-(N-[4-(PROPOXYCARBONYL)PHENYL]CARBAMOYL)PROPANOIC ACID
3-{N-[4-(propoxycarbonyl)phenyl]carbamoyl}propanoic acid
304887-17-0 [RN]
4-(3-Carboxy-propionylamino)-benzoic acid propyl ester
4-Oxo-4-((4-(propoxycarbonyl)phenyl)amino)butanoic acid
4-oxo-4-(4-propoxycarbonylanilino)butanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 528.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 273.4±25.9 °C
Index of Refraction: 1.569
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 30.34
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 221.1±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  282.8
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5202.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -13.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0716
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0326  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2647  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7637
   Biowin6 (MITI Non-Linear Model):   0.7590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2695
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 15.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2816 E-12 cm3/molecule-sec
      Half-Life =     0.948 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.95
      Log Koc:  1.039 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+012  hours   (5.892E+010 days)
    Half-Life from Model Lake : 1.543E+013  hours   (6.427E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.28e-007       22.8         1000       
   Water     22.2            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0836          3.24e+003    0          
     Persistence Time: 716 hr




                    

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