ChemSpider 2D Image | 1,1'-(2,5-Dimethyl-1,4-piperazinediyl)bis[3-(3,4-dimethoxyphenyl)-2-propen-1-one] | C28H34N2O6

1,1'-(2,5-Dimethyl-1,4-piperazinediyl)bis[3-(3,4-dimethoxyphenyl)-2-propen-1-one]

  • Molecular FormulaC28H34N2O6
  • Average mass494.579 Da
  • Monoisotopic mass494.241699 Da
  • ChemSpider ID2206198

More details:

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

1,1'-(2,5-Dimethyl-1,4-piperazindiyl)bis[3-(3,4-dimethoxyphenyl)-2-propen-1-on] [German] [ACD/IUPAC Name]
1,1'-(2,5-Dimethyl-1,4-piperazinediyl)bis[3-(3,4-dimethoxyphenyl)-2-propen-1-one] [ACD/IUPAC Name]
1,1'-(2,5-Diméthyl-1,4-pipérazinediyl)bis[3-(3,4-diméthoxyphényl)-2-propén-1-one] [French] [ACD/IUPAC Name]
2-Propen-1-one, 1,1'-(2,5-dimethyl-1,4-piperazinediyl)bis[3-(3,4-dimethoxyphenyl)- [ACD/Index Name]
1,4-bis[3-(3,4-dimethoxyphenyl)acryloyl]-2,5-dimethylpiperazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.3±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.10
ACD/KOC (pH 5.5): 721.63
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.10
ACD/KOC (pH 7.4): 721.63
Polar Surface Area: 78 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 424.8±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.87E-011 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):  4.075
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -16.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4600
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7653  (months      )
   Biowin4 (Primary Survey Model) :   3.8535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4158
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0928
 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):  2.49E-009 Pa (1.87E-011 mm Hg)
  Log Koa (Koawin est  ): 19.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  6.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0961 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 142.4161 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.619E+006
      Log Koc:  6.418 

 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 = 1.355 (BCF = 22.66)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.953E+015  hours   (1.23E+014 days)
    Half-Life from Model Lake : 3.221E+016  hours   (1.342E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       2.16e-007       1.64         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement