ChemSpider 2D Image | 1-[4-(2-Ethoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanone | C27H30N2O2

1-[4-(2-Ethoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanone

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID2138277

More details:

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

1-[4-(2-Ethoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(2-Ethoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanone [ACD/IUPAC Name]
1-[4-(2-Éthoxyphényl)-1-pipérazinyl]-3,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(2-ethoxyphenyl)-1-piperazinyl]-3,3-diphenyl- [ACD/Index Name]
1-(3,3-diphenylpropanoyl)-4-(2-ethoxyphenyl)piperazine
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
1-[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-3,3-diphenyl-propan-1-one
1-[4-(2-ethoxyphenyl)piperazinyl]-3,3-diphenylpropan-1-one
MFCD01338621

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

ZINC05021184 [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: 609.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.4±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3118.32
ACD/KOC (pH 5.5): 11021.10
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3126.26
ACD/KOC (pH 7.4): 11049.18
Polar Surface Area: 33 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 365.6±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-009 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):  0.1052
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.622E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -11.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8851  (months      )
   Biowin4 (Primary Survey Model) :   3.1854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0007
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1173
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  3.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.4123 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.019E+006
      Log Koc:  6.008 

 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 = 3.243 (BCF = 1751)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.787E+010  hours   (1.995E+009 days)
    Half-Life from Model Lake : 5.223E+011  hours   (2.176E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       5.13e-005       1.31         1000       
   Water     5.68            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 3.65e+003 hr

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