ChemSpider 2D Image | 1-(3,4-diethoxybenzoyl)-4-(2-fluorophenyl)piperazine | C21H25FN2O3

1-(3,4-diethoxybenzoyl)-4-(2-fluorophenyl)piperazine

  • Molecular FormulaC21H25FN2O3
  • Average mass372.433 Da
  • Monoisotopic mass372.184906 Da
  • ChemSpider ID985510

More details:

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

(3,4-Diethoxyphenyl)[4-(2-fluorophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,4-Diéthoxyphényl)[4-(2-fluorophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3,4-Diethoxy-phenyl)-[4-(2-fluoro-phenyl)-piperazin-1-yl]-methanone
(3,4-Diethoxyphenyl)[4-(2-fluorphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
1-(3,4-diethoxybenzoyl)-4-(2-fluorophenyl)piperazine
Methanone, (3,4-diethoxyphenyl)[4-(2-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
(3,4-diethoxyphenyl)[4-(2-fluorophenyl)piperazin-1-yl]methanone
(3,4-diethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
3,4-diethoxyphenyl 4-(2-fluorophenyl)piperazinyl ketone
505088-10-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03587390 [DBID]
ZINC00917370 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.30
    ACD/KOC (pH 5.5): 1686.80
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.36
    ACD/KOC (pH 7.4): 1687.21
    Polar Surface Area: 42 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 315.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-007 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):  7.256
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0290
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7058
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 14.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5593 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7035
      Log Koc:  3.847 

 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 = 1.820 (BCF = 66.08)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.16E+010  hours   (9.002E+008 days)
    Half-Life from Model Lake : 2.357E+011  hours   (9.82E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1e-006          2.06         1000       
   Water     5.49            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.316           3.89e+004    0          
     Persistence Time: 7.17e+003 hr

    Click to predict properties on the Chemicalize site


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