ChemSpider 2D Image | Isopropyl [3-oxo-1-(2-propoxybenzoyl)-2-piperazinyl]acetate | C19H26N2O5

Isopropyl [3-oxo-1-(2-propoxybenzoyl)-2-piperazinyl]acetate

  • Molecular FormulaC19H26N2O5
  • Average mass362.420 Da
  • Monoisotopic mass362.184174 Da
  • ChemSpider ID4129404

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

[3-Oxo-1-(2-propoxybenzoyl)-2-pipérazinyl]acétate d'isopropyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 3-oxo-1-(2-propoxybenzoyl)-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [3-oxo-1-(2-propoxybenzoyl)-2-piperazinyl]acetate [ACD/IUPAC Name]
Isopropyl-[3-oxo-1-(2-propoxybenzoyl)-2-piperazinyl]acetat [German] [ACD/IUPAC Name]
[3-Oxo-1-(2-propoxy-benzoyl)-piperazin-2-yl]-acetic acid isopropyl ester
1008226-93-4 [RN]
isopropyl [3-oxo-1-(2-propoxybenzoyl)piperazin-2-yl]acetate
isopropyl 2-[3-oxo-1-(2-propoxybenzoyl)-2-piperazinyl]acetate
ISOPROPYL 2-[3-OXO-1-(2-PROPOXYBENZOYL)PIPERAZIN-2-YL]ACETATE
methylethyl 2-{3-oxo-1-[(2-propoxyphenyl)carbonyl]piperazin-2-yl}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13844371 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 571.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.4±28.7 °C
Index of Refraction: 1.522
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 145.65
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.39
ACD/KOC (pH 7.4): 145.65
Polar Surface Area: 85 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 315.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-011  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  704.6
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  847.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -11.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3014
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3719  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0418  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6097
   Biowin6 (MITI Non-Linear Model):   0.4193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8587
 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):  5.43E-007 Pa (4.07E-009 mm Hg)
  Log Koa (Koawin est  ): 12.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53 
       Octanol/air (Koa) model:  2.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8726 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  793.2
      Log Koc:  2.899 

 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 = 0.083 (BCF = 1.211)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+010  hours   (1.613E+009 days)
    Half-Life from Model Lake : 4.222E+011  hours   (1.759E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000122        3.57         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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