ChemSpider 2D Image | Ethyl 5-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate | C25H32N2O5

Ethyl 5-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate

  • Molecular FormulaC25H32N2O5
  • Average mass440.532 Da
  • Monoisotopic mass440.231110 Da
  • ChemSpider ID12791033

More details:

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

5-{[2-(2-Isopropyl-5-méthylphénoxy)acétyl]amino}-2-(4-morpholinyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]-2-(4-morpholinyl)-, ethyl ester [ACD/Index Name]
Ethyl 5-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Ethyl 5-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-2-(morpholin-4-yl)benzoate
Ethyl-5-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
5-[2-(2-Isopropyl-5-methyl-phenoxy)-acetylamino]-2-morpholin-4-yl-benzoic acid ethyl ester
847561-13-1 [RN]
benzoic acid, 5-[[[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]-2-(4-morpholinyl)-, ethyl ester
ethyl 5-({[5-methyl-2-(propan-2-yl)phenoxy]acetyl}amino)-2-(morpholin-4-yl)benzoate
ethyl 5-(2-(2-isopropyl-5-methylphenoxy)acetamido)-2-morpholinobenzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 655.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.2±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 124.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 944.96
    ACD/KOC (pH 5.5): 4558.62
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1044.85
    ACD/KOC (pH 7.4): 5040.48
    Polar Surface Area: 77 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 375.0±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.007088
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.694E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -13.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.7814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8403  (months      )
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4065
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 20.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  3.17E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.5030 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5630
      Log Koc:  3.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.153 (BCF = 1.422e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.251E+012  hours   (1.355E+011 days)
    Half-Life from Model Lake : 3.547E+013  hours   (1.478E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       8.02e-006       1.46         1000       
   Water     1.83            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.6            1.3e+004     0          
     Persistence Time: 5.65e+003 hr

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