ChemSpider 2D Image | Isopropyl (1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-3-oxo-2-piperazinyl)acetate | C21H30N2O5

Isopropyl (1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-3-oxo-2-piperazinyl)acetate

  • Molecular FormulaC21H30N2O5
  • Average mass390.473 Da
  • Monoisotopic mass390.215485 Da
  • ChemSpider ID4126413

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

(1-{2-[4-(2-Méthyl-2-propanyl)phénoxy]acétyl}-3-oxo-2-pipérazinyl)acétate d'isopropyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]-3-oxo-, 1-methylethyl ester [ACD/Index Name]
Isopropyl (1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-3-oxo-2-piperazinyl)acetate [ACD/IUPAC Name]
Isopropyl-(1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-3-oxo-2-piperazinyl)acetat [German] [ACD/IUPAC Name]
{1-[2-(4-tert-Butyl-phenoxy)-acetyl]-3-oxo-piperazin-2-yl}-acetic acid isopropyl ester
1008006-51-6 [RN]
2-piperazineacetic acid, 1-[[4-(1,1-dimethylethyl)phenoxy]acetyl]-3-oxo-, 1-methylethyl ester
isopropyl {1-[(4-tert-butylphenoxy)acetyl]-3-oxo-2-piperazinyl}acetate
isopropyl {1-[(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl}acetate
isopropyl 2-(1-{2-[4-(tert-butyl)phenoxy]acetyl}-3-oxo-2-piperazinyl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13765909 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 590.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.0±30.1 °C
    Index of Refraction: 1.512
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.02
    ACD/KOC (pH 5.5): 387.80
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.02
    ACD/KOC (pH 7.4): 387.80
    Polar Surface Area: 85 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 347.3±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-009 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):  84.99
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1041
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0978  (months      )
   Biowin4 (Primary Survey Model) :   3.8479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5453
   Biowin6 (MITI Non-Linear Model):   0.2447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3781
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  4.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3982 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4249
      Log Koc:  3.628 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.734  years  
  Kb Half-Life at pH 7:      17.342  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.757 (BCF = 5.71)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+010  hours   (4.382E+008 days)
    Half-Life from Model Lake : 1.147E+011  hours   (4.781E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.00056         3.54         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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