ChemSpider 2D Image | PROPYL 4-[2-(2-METHOXYPHENOXY)ACETAMIDO]BENZOATE | C19H21NO5

PROPYL 4-[2-(2-METHOXYPHENOXY)ACETAMIDO]BENZOATE

  • Molecular FormulaC19H21NO5
  • Average mass343.374 Da
  • Monoisotopic mass343.141968 Da
  • ChemSpider ID1402983

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

4-{[2-(2-Méthoxyphénoxy)acétyl]amino}benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2-methoxyphenoxy)acetyl]amino]-, propyl ester [ACD/Index Name]
PROPYL 4-[2-(2-METHOXYPHENOXY)ACETAMIDO]BENZOATE
Propyl 4-{[(2-methoxyphenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
Propyl-4-{[(2-methoxyphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[2-(2-Methoxy-phenoxy)-acetylamino]-benzoic acid propyl ester
444145-72-6 [RN]
AC1LWWOO
AGN-PC-0K94Y3
ARONIS000711
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12754351 [DBID]
ZINC02131896 [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: 538.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.6±27.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 237.78
    ACD/KOC (pH 5.5): 1747.72
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.78
    ACD/KOC (pH 7.4): 1747.72
    Polar Surface Area: 74 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 285.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  5.663
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2322
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9409  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7662
   Biowin6 (MITI Non-Linear Model):   0.7065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0485
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8719 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  780.3
      Log Koc:  2.892 

 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 = 2.076 (BCF = 119.1)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.543E+009  hours   (3.559E+008 days)
    Half-Life from Model Lake : 9.319E+010  hours   (3.883E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       3.94e-005       8.32         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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