ChemSpider 2D Image | Propyl 4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoate | C21H23NO5

Propyl 4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoate

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID1403990

More details:






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

4-{[4-(4-Méthylphénoxy)-4-oxobutanoyl]amino}benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(4-methylphenoxy)-1,4-dioxobutyl]amino]-, propyl ester [ACD/Index Name]
Propyl 4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoate [ACD/IUPAC Name]
Propyl-4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(3-p-Tolyloxycarbonyl-propionylamino)-benzoic acid propyl ester
446826-02-4 [RN]
4-methylphenyl 3-{N-[4-(propoxycarbonyl)phenyl]carbamoyl}propanoate
AC1LWZL4
AGN-PC-0K95GF
ARONIS001205
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40805585 [DBID]
ZINC02134408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 573.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±27.3 °C
Index of Refraction: 1.576
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.05
ACD/KOC (pH 5.5): 2811.83
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.05
ACD/KOC (pH 7.4): 2811.82
Polar Surface Area: 82 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 308.2±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  1.465
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.432E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1849
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7325
   Biowin6 (MITI Non-Linear Model):   0.6559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4989
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0337 E-12 cm3/molecule-sec
      Half-Life =     0.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2068
      Log Koc:  3.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.545E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.628  days   
  Kb Half-Life at pH 7:     226.279  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.463 (BCF = 290.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+010  hours   (5.187E+008 days)
    Half-Life from Model Lake : 1.358E+011  hours   (5.658E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       4.31e-005       19.7         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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