ChemSpider 2D Image | Cinepazide | C22H31N3O5

Cinepazide

  • Molecular FormulaC22H31N3O5
  • Average mass417.499 Da
  • Monoisotopic mass417.226379 Da
  • ChemSpider ID4445611

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-{4-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}-3-(3,4,5-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-{4-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-{4-[2-Oxo-2-(1-pyrrolidinyl)éthyl]-1-pipérazinyl}-3-(3,4,5-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-{4-[2-Oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
1-((1-Pyrrolidinylcarbonyl)methyl)-4-(3,4,5-trimethoxycinnamoyl)piperazine
1-[(1-Pyrrolidinylcarbonyl)methyl]-4-(3,4,5-trimethoxycinnamoyl)piperazine
1-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-4-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]piperazine
1-[4-[(3',4',5'-Trimethoxycinnamoyl)-1-piperazinyl]acetyl]pyrrolidine
1-[4-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
23887-46-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3206 [DBID]
67Y4P5C84X [DBID]
BRN 0903854 [DBID]
UNII:67Y4P5C84X [DBID]
UNII-67Y4P5C84X [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 637.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.5±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.25
    ACD/KOC (pH 5.5): 96.80
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.44
    ACD/KOC (pH 7.4): 101.21
    Polar Surface Area: 72 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 347.7±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  812.9
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1596
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4614
   Biowin6 (MITI Non-Linear Model):   0.1246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3512
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.2375 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 358.8975 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.618 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.458 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.816E+004
      Log Koc:  4.582 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.669E+014  hours   (3.612E+013 days)
    Half-Life from Model Lake : 9.457E+015  hours   (3.94E+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       1.2e-008        0.701        1000       
   Water     51.3            4.32e+003    1000       
   Soil      48.6            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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