ChemSpider 2D Image | Methyl 3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4-(4-methyl-1-piperazinyl)benzoate | C25H33N3O4

Methyl 3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4-(4-methyl-1-piperazinyl)benzoate

  • Molecular FormulaC25H33N3O4
  • Average mass439.547 Da
  • Monoisotopic mass439.247101 Da
  • ChemSpider ID4959341

More details:

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

3-{[2-(2-Isopropyl-5-méthylphénoxy)acétyl]amino}-4-(4-méthyl-1-pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]-4-(4-methyl-1-piperazinyl)-, methyl ester [ACD/Index Name]
Methyl 3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4-(4-methyl-1-piperazinyl)benzoate [ACD/IUPAC Name]
Methyl 3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4-(4-methylpiperazin-1-yl)benzoate
methyl 4-(4-methylpiperazin-1-yl)-3-({[5-methyl-2-(propan-2-yl)phenoxy]acetyl}amino)benzoate
Methyl-3-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4-(4-methyl-1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
3-[2-(2-Isopropyl-5-methyl-phenoxy)-acetylamino]-4-(4-methyl-piperazin-1-yl)-benzoic acid methyl ester
892731-40-7 [RN]
AC1O5F4D
AGN-PC-0LTPBL
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 639.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.7±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 126.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 11.82
    ACD/KOC (pH 5.5): 58.23
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 465.32
    ACD/KOC (pH 7.4): 2292.16
    Polar Surface Area: 71 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 378.5±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.1314
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -15.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7533
   Biowin2 (Non-Linear Model)     :   0.9238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5964  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1114
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3297
 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):  2.48E-008 Pa (1.86E-010 mm Hg)
  Log Koa (Koawin est  ): 20.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  121 
       Octanol/air (Koa) model:  3.28E+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 = 209.0884 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 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    :  3.853E+004
      Log Koc:  4.586 

 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 = 3.015 (BCF = 1035)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+014  hours   (4.227E+012 days)
    Half-Life from Model Lake : 1.107E+015  hours   (4.611E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       1.48e-007       1.23         1000       
   Water     3.18            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 9.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement