ChemSpider 2D Image | Propyl 4-[(4-ethoxy-4-oxobutanoyl)amino]benzoate | C16H21NO5

Propyl 4-[(4-ethoxy-4-oxobutanoyl)amino]benzoate

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID2179253

More details:

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

4-[(4-Éthoxy-4-oxobutanoyl)amino]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-ethoxy-1,4-dioxobutyl)amino]-, propyl ester [ACD/Index Name]
Propyl 4-[(4-ethoxy-4-oxobutanoyl)amino]benzoate [ACD/IUPAC Name]
Propyl-4-[(4-ethoxy-4-oxobutanoyl)amino]benzoat [German] [ACD/IUPAC Name]
356550-72-6 [RN]
4-(3-Ethoxycarbonyl-propionylamino)-benzoic acid propyl ester
AC1MELX4
AGN-PC-0KML7T
ARONIS000583
CHEMBL1602501
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40688424 [DBID]
MLS000111286 [DBID]
SMR000107212 [DBID]
ZINC04616787 [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: 490.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.5±24.6 °C
    Index of Refraction: 1.535
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.35
    ACD/KOC (pH 5.5): 1021.88
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.35
    ACD/KOC (pH 7.4): 1021.88
    Polar Surface Area: 82 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 262.9±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  42.16
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1597
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7462  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8926
   Biowin6 (MITI Non-Linear Model):   0.8907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2010
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8206 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.669E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.605  days   
  Kb Half-Life at pH 7:       2.864  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.483 (BCF = 30.42)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.491E+009  hours   (1.455E+008 days)
    Half-Life from Model Lake : 3.809E+010  hours   (1.587E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       4.23e-006       23.7         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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