ChemSpider 2D Image | ethyl 4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperazine-1-carboxylate | C19H25N3O6

ethyl 4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperazine-1-carboxylate

  • Molecular FormulaC19H25N3O6
  • Average mass391.418 Da
  • Monoisotopic mass391.174347 Da
  • ChemSpider ID2486712

More details:

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

1-Piperazinecarboxylic acid, 4-[[3-(2,5-dimethoxyphenyl)-4,5-dihydro-5-isoxazolyl]carbonyl]-, ethyl ester [ACD/Index Name]
4-{[3-(2,5-Diméthoxyphényl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
ethyl 4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperazine-1-carboxylate
Ethyl-4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[3-(2,5-Dimethoxy-phenyl)-4,5-dihydro-isoxazole-5-carbonyl]-piperazine-1-carboxylic acid ethyl ester
ethyl 4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}piperazine-1-carboxylate
ethyl 4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperazinecarboxylate

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

MLS000092706 [DBID]
SMR000028397 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.1±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.60
ACD/KOC (pH 5.5): 225.49
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.60
ACD/KOC (pH 7.4): 225.49
Polar Surface Area: 90 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 297.0±7.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  197.9
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.751 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 :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.934E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1147
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1170  (months      )
   Biowin4 (Primary Survey Model) :   3.8363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4354
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 14.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  44.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7167 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.651E+004
      Log Koc:  4.218 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.420 (BCF = 2.633)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+011  hours   (1.247E+010 days)
    Half-Life from Model Lake : 3.265E+012  hours   (1.361E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.96e-006       2.71         1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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