ChemSpider 2D Image | 1-(4-{3-[4-(3,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)-1-propanone | C24H32N2O3

1-(4-{3-[4-(3,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)-1-propanone

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID102021

More details:

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

1-(4-{3-[4-(3,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(4-{3-[4-(3,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)-1-propanone [ACD/IUPAC Name]
1-(4-{3-[4-(3,4-Diméthylphényl)-1-pipérazinyl]-2-hydroxypropoxy}phényl)-1-propanone [French] [ACD/IUPAC Name]
1-(4-{3-[4-(3,4-Dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy}phenyl)propan-1-one
1-Propanone, 1-[4-[3-[4-(3,4-dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy]phenyl]- [ACD/Index Name]
1-(4-(3-(4-(3,4-dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)phenyl)propan-1-one
1-(4-{3-[4-(3,4-dimethylphenyl)piperazinyl]-2-hydroxypropoxy}phenyl)propan-1-one
1-[4-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
2-Propanol, 1-(4-(3,4-dimethylphenyl)piperazinyl)-3-(4-propionylphenoxy)-
4'-(2-HYDROXY-3-(4-(3,4-XYLYL)-(PIPERAZIN-1-YL))PROPOXY)PROPIOPHENONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0853107 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 23.42
ACD/KOC (pH 5.5): 122.22
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 548.00
ACD/KOC (pH 7.4): 2859.82
Polar Surface Area: 53 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 353.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-013  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  22.37
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  616.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -15.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5551
   Biowin2 (Non-Linear Model)     :   0.0474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7469  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1542
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4538
 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):  9.99E-009 Pa (7.49E-011 mm Hg)
  Log Koa (Koawin est  ): 18.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  300 
       Octanol/air (Koa) model:  1.51E+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 = 338.3434 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.761 Min
   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    :  1723
      Log Koc:  3.236 

 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 = 0.664 (BCF = 4.617)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.715E+013  hours   (2.381E+012 days)
    Half-Life from Model Lake : 6.235E+014  hours   (2.598E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       6.05e-007       0.759        1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

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