ChemSpider 2D Image | Cinepazet | C20H28N2O6

Cinepazet

  • Molecular FormulaC20H28N2O6
  • Average mass392.446 Da
  • Monoisotopic mass392.194733 Da
  • ChemSpider ID4940822
  • Double-bond stereo - Double-bond stereo


More details:






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

{4-[(2Z)-3-(3,4,5-Triméthoxyphényl)-2-propenoyl]-1-pipérazinyl}acétate d'éthyle [French] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-[(2Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-, ethyl ester [ACD/Index Name]
23887-41-4 [RN]
245-927-3 [EINECS]
Cinepazet
Cinepazic Acid Ethyl Ester
Ethyl {4-[(2Z)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]-1-piperazinyl}acetate [ACD/IUPAC Name]
Ethyl {4-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetate
Ethyl Cinepazate
Ethyl-{4-[(2Z)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]-1-piperazinyl}acetat [German] [ACD/IUPAC Name]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2924 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 23887414; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.5±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.13
ACD/KOC (pH 5.5): 126.30
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.31
ACD/KOC (pH 7.4): 130.10
Polar Surface Area: 78 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 334.8±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-009  (Modified Grain method)
    MP  (exp database):  96 deg C
    Subcooled liquid VP: 4.47E-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):  994.9
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2854.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.760E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1355
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9887  (months      )
   Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7240
   Biowin6 (MITI Non-Linear Model):   0.4592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1850
 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):  5.96E-006 Pa (4.47E-008 mm Hg)
  Log Koa (Koawin est  ): 16.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  5.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.2395 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 333.8995 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.249 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.064 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6057
      Log Koc:  3.782 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.406E+014  hours   (1.003E+013 days)
    Half-Life from Model Lake : 2.625E+015  hours   (1.094E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.34e-010       0.753        1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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