ChemSpider 2D Image | Cinepazic acid | C18H24N2O6

Cinepazic acid

  • Molecular FormulaC18H24N2O6
  • Average mass364.393 Da
  • Monoisotopic mass364.163422 Da
  • ChemSpider ID4947761
  • Double-bond stereo - Double-bond stereo


More details:






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

{4-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-1-piperazinyl}acetic acid [ACD/IUPAC Name]
{4-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-1-piperazinyl}essigsäure [German] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]- [ACD/Index Name]
3137
4-[1-Oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-1-piperazineacetic Acid
Acide {4-[(2E)-3-(3,4,5-triméthoxyphényl)-2-propenoyl]-1-pipérazinyl}acétique [French] [ACD/IUPAC Name]
Cinepazic acid [INN]
OX0J88C7UX
{4-[(2E)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-ENOYL]PIPERAZIN-1-YL}ACETIC ACID
2-[4-[(E)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 598.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.6±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 292.9±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  152.1
       log Kow used: -2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1093.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.215E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -18.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0474
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5951
   Biowin6 (MITI Non-Linear Model):   0.2471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1165
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  3.56E+003 
   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 = 333.9198 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 336.5798 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.063 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.880 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.9
      Log Koc:  2.788 

 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: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.804E+016  hours   (4.085E+015 days)
    Half-Life from Model Lake :  1.07E+018  hours   (4.456E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.97e-010       0.747        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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