ChemSpider 2D Image | Methyl 3-amino-2-[[4-(2,6-dimethylphenyl)-1-piperazinyl]methyl]benzoate | C21H27N3O2

Methyl 3-amino-2-[[4-(2,6-dimethylphenyl)-1-piperazinyl]methyl]benzoate

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID1216950

More details:

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

3-Amino-2-{[4-(2,6-diméthylphényl)-1-pipérazinyl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
865660-19-1 [RN]
Benzoic acid, 3-amino-2-[[4-(2,6-dimethylphenyl)-1-piperazinyl]methyl]-, methyl ester [ACD/Index Name]
Methyl 3-amino-2-[[4-(2,6-dimethylphenyl)-1-piperazinyl]methyl]benzoate
Methyl 3-amino-2-{[4-(2,6-dimethylphenyl)-1-piperazinyl]methyl}benzoate [ACD/IUPAC Name]
Methyl-3-amino-2-{[4-(2,6-dimethylphenyl)-1-piperazinyl]methyl}benzoat [German] [ACD/IUPAC Name]
METHYL 3-AMINO-2-((4-(2,6-DIMETHYLPHENYL)PIPERAZINO)METHYL)BENZENECARBOXYLATE
methyl 3-amino-2-{[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl}benzoate
methyl 3-amino-2-{[4-(2,6-dimethylphenyl)piperazino]methyl}benzenecarboxylate
MFCD04125314 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 3.60
    ACD/KOC (pH 5.5): 29.87
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 96.67
    ACD/KOC (pH 7.4): 802.30
    Polar Surface Area: 59 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 303.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  29.72
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2185
   Biowin2 (Non-Linear Model)     :   0.0419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7640  (months      )
   Biowin4 (Primary Survey Model) :   2.7453  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1672
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3027
 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):  1.2E-005 Pa (9.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.9119 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.224 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.688E+004
      Log Koc:  4.567 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.281 (BCF = 190.9)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+011  hours   (8.234E+009 days)
    Half-Life from Model Lake : 2.156E+012  hours   (8.983E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       3.7e-007        0.807        1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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