ChemSpider 2D Image | Simetride | C28H38N2O6

Simetride

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID64690

More details:






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

1,1'-(1,4-Piperazindiyl)bis[2-(2-methoxy-4-propylphenoxy)ethanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[2-(2-methoxy-4-propylphenoxy)ethanone] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[2-(2-méthoxy-4-propylphénoxy)éthanone] [French] [ACD/IUPAC Name]
1,1'-Piperazine-1,4-diylbis[2-(2-methoxy-4-propylphenoxy)ethanone]
1,4-Bis[(2-methoxy-4-propylphenoxy)acetyl]piperazine
154-82-5 [RN]
2282
Ethanone, 1,1'-(1,4-piperazinediyl)bis[2-(2-methoxy-4-propylphenoxy)- [ACD/Index Name]
Kyorin AP2
QU6P2P8XLW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0772468 [DBID]
D01962 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 682.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.6±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.43
ACD/KOC (pH 5.5): 1377.07
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.43
ACD/KOC (pH 7.4): 1377.07
Polar Surface Area: 78 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 434.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  1.235
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5674
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4790
   Biowin6 (MITI Non-Linear Model):   0.1689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0981
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 16.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  2.34E+004 
   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 = 156.4179 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.259E+006
      Log Koc:  6.513 

 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 = 1.800 (BCF = 63.03)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+012  hours   (1.197E+011 days)
    Half-Life from Model Lake : 3.135E+013  hours   (1.306E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       7.58e-005       1.64         1000       
   Water     5.58            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.304           3.89e+004    0          
     Persistence Time: 7.11e+003 hr




                    

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