Found 1 result

Search term: LPHUHOHOFOABPQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl 3-{[(4-isopropylphenoxy)acetyl]amino}-4-(4-morpholinyl)benzoate | C23H28N2O5

Methyl 3-{[(4-isopropylphenoxy)acetyl]amino}-4-(4-morpholinyl)benzoate

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID6783151

More details:

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

3-{[2-(4-Isopropylphénoxy)acétyl]amino}-4-(4-morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[4-(1-methylethyl)phenoxy]acetyl]amino]-4-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 3-{[(4-isopropylphenoxy)acetyl]amino}-4-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl 3-{[(4-isopropylphenoxy)acetyl]amino}-4-(morpholin-4-yl)benzoate
methyl 4-(morpholin-4-yl)-3-({[4-(propan-2-yl)phenoxy]acetyl}amino)benzoate
Methyl-3-{[(4-isopropylphenoxy)acetyl]amino}-4-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
3-[2-(4-Isopropyl-phenoxy)-acetylamino]-4-morpholin-4-yl-benzoic acid methyl ester
895081-77-3 [RN]
AC1P7GTJ
AGN-PC-0MDN8I
More...

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

ZINC07389724 [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: 634.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.7±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 410.70
    ACD/KOC (pH 5.5): 2582.40
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 411.83
    ACD/KOC (pH 7.4): 2589.51
    Polar Surface Area: 77 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 342.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  0.5387
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -13.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5695
   Biowin2 (Non-Linear Model)     :   0.7494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9772  (months      )
   Biowin4 (Primary Survey Model) :   3.3979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2445
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1562
 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):  9.21E-008 Pa (6.91E-010 mm Hg)
  Log Koa (Koawin est  ): 18.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  4.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0925 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1846
      Log Koc:  3.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.507E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.582  years  
  Kb Half-Life at pH 7:      25.816  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.615 (BCF = 412.5)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.609E+012  hours   (1.92E+011 days)
    Half-Life from Model Lake : 5.028E+013  hours   (2.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       2.43e-006       1.94         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement