ChemSpider 2D Image | 1-(4-{3-[4-(2,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone | C24H32N2O4

1-(4-{3-[4-(2,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone

  • Molecular FormulaC24H32N2O4
  • Average mass412.522 Da
  • Monoisotopic mass412.236206 Da
  • ChemSpider ID2218076

More details:

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

1-(4-{3-[4-(2,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{3-[4-(2,4-Dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(4-{3-[4-(2,4-Diméthylphényl)-1-pipérazinyl]-2-hydroxypropoxy}-3-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
1-(4-{3-[4-(2,4-Dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy}-3-methoxyphenyl)ethanone
Ethanone, 1-[4-[3-[4-(2,4-dimethylphenyl)-1-piperazinyl]-2-hydroxypropoxy]-3-methoxyphenyl]- [ACD/Index Name]
1-(4-(3-(4-(2,4-dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone
1-(4-{3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy}-3-methoxyphenyl)ethan-1-one
1-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
1-acetyl-4-{3-[4-(2,4-dimethylphenyl)piperazinyl]-2-hydroxypropoxy}-3-methoxybenzene
691388-10-0 [RN]

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

BAS 06496847 [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: 602.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 32.03
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 148.49
ACD/KOC (pH 7.4): 1036.16
Polar Surface Area: 62 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 361.2±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-013  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  110.2
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1039.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -16.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.2730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6495  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2446
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2859
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 19.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  3.97E+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 = 338.0441 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.781 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    :  648
      Log Koc:  2.812 

 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 = -0.049 (BCF = 0.8925)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+015  hours   (5.445E+013 days)
    Half-Life from Model Lake : 1.426E+016  hours   (5.94E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       8.86e-008       0.759        1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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