ChemSpider 2D Image | (2,5-Dimethyl-1,4-piperazinediyl)bis[(5-chloro-2-methoxyphenyl)methanone] | C22H24Cl2N2O4

(2,5-Dimethyl-1,4-piperazinediyl)bis[(5-chloro-2-methoxyphenyl)methanone]

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID2205765

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

(2,5-Dimethyl-1,4-piperazindiyl)bis[(5-chlor-2-methoxyphenyl)methanon] [German] [ACD/IUPAC Name]
(2,5-Dimethyl-1,4-piperazinediyl)bis[(5-chloro-2-methoxyphenyl)methanone] [ACD/IUPAC Name]
(2,5-Diméthyl-1,4-pipérazinediyl)bis[(5-chloro-2-méthoxyphényl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-(2,5-dimethyl-1,4-piperazinediyl)bis[1-(5-chloro-2-methoxyphenyl)- [ACD/Index Name]
(2,5-dimethylpiperazine-1,4-diyl)bis[(5-chloro-2-methoxyphenyl)methanone]
[(2S,5S)-4-(5-chloro-2-methoxybenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
[4-(5-chloro-2-methoxybenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
[4-(5-Chloro-2-methoxy-benzoyl)-2,5-dimethyl-piperazin-1-yl]-(5-chloro-2-methoxy-phenyl)-methanone
1,4-bis(5-chloro-2-methoxybenzoyl)-2,5-dimethylpiperazine
548450-53-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15256989 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.8±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 522.97
ACD/KOC (pH 5.5): 3072.46
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 522.97
ACD/KOC (pH 7.4): 3072.46
Polar Surface Area: 59 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 354.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-012  (Modified Grain method)
    Subcooled liquid VP: 8.39E-010 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):  2.269
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5639  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1407
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8002
 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):  1.12E-007 Pa (8.39E-010 mm Hg)
  Log Koa (Koawin est  ): 15.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.8 
       Octanol/air (Koa) model:  2.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4279 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.054E+004
      Log Koc:  4.023 

 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 = 1.833 (BCF = 68)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+011  hours   (1.066E+010 days)
    Half-Life from Model Lake : 2.792E+012  hours   (1.163E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.56e-005       3.54         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr




                    

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