ChemSpider 2D Image | (4-Phenyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone | C23H30N2O4

(4-Phenyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID950650

More details:

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

(4-Phenyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(4-Phenyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone [ACD/IUPAC Name]
(4-Phényl-1-pipérazinyl)(3,4,5-triéthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(4-Phenyl-piperazin-1-yl)-(3,4,5-triethoxy-phenyl)-methanone
Methanone, (4-phenyl-1-piperazinyl)(3,4,5-triethoxyphenyl)- [ACD/Index Name]
(4-phenylpiperazin-1-yl)(3,4,5-triethoxyphenyl)methanone
(4-phenylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
(4-phenylpiperazino)-(3,4,5-triethoxyphenyl)methanone
1-phenyl-4-(3,4,5-triethoxybenzoyl)piperazine
332117-77-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01130108 [DBID]
MLS000108722 [DBID]
SMR000104675 [DBID]
ZINC00851809 [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: 575.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 302.1±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 243.37
    ACD/KOC (pH 5.5): 1775.09
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 244.28
    ACD/KOC (pH 7.4): 1781.78
    Polar Surface Area: 51 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 351.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  3.686
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0865
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8572  (months      )
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.1382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3632
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 16.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  4.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.3086 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.137 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.507E+004
      Log Koc:  4.399 

 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 = 1.941 (BCF = 87.24)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.32E+011  hours   (1.384E+010 days)
    Half-Life from Model Lake : 3.622E+012  hours   (1.509E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.54e-006       0.971        1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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