ChemSpider 2D Image | Fipexide | C20H21ClN2O4

Fipexide

  • Molecular FormulaC20H21ClN2O4
  • Average mass388.845 Da
  • Monoisotopic mass388.118988 Da
  • ChemSpider ID3234

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

1-((p-Chlorophenoxy)acetyl)-4-piperonylpiperazine
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-chlorophenoxy)acetyl]piperazine
1-[(p-Chlorophenoxy)acetyl]-4-piperonylpiperazine
1-[2-(4-Chlorophenoxy)acetyl]-4-(3,4-methylenedioxybenzyl)piperazine
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-2-(4-chlorophénoxy)éthanone [French] [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorphenoxy)ethanon [German] [ACD/IUPAC Name]
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
251-856-9 [EINECS]
251-857-4 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BP 662 [DBID]
TG44VME01D [DBID]
DivK1c_000747 [DBID]
EU-0015154 [DBID]
F6270_SIGMA [DBID]
KBio1_000747 [DBID]
KBio2_002047 [DBID]
KBio2_004615 [DBID]
KBio2_007183 [DBID]
KBio3_002604 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 50.08
ACD/KOC (pH 5.5): 474.64
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.04
ACD/KOC (pH 7.4): 910.34
Polar Surface Area: 51 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 289.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  242.4
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5007.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.319E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -12.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1779
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0503
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6958
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  26.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 404.8018 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.024 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  638.3
      Log Koc:  2.805 

 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 = 0.355 (BCF = 2.266)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.158E+011  hours   (8.992E+009 days)
    Half-Life from Model Lake : 2.354E+012  hours   (9.809E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.89e-006       0.519        1000       
   Water     40.5            4.32e+003    1000       
   Soil      59.4            8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 1.93e+003 hr




                    

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