Found 819 results

Search term: MF = 'C_{20}H_{21}ClFN_{3}O_{3}'
ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-(3-chloro-4-fluorophenyl)acetamide | C20H21ClFN3O3

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-(3-chloro-4-fluorophenyl)acetamide

  • Molecular FormulaC20H21ClFN3O3
  • Average mass405.850 Da
  • Monoisotopic mass405.125549 Da
  • ChemSpider ID1967865

More details:

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

1-Piperazineacetamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-fluorophenyl)- [ACD/Index Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-(3-chlor-4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-(3-chloro-4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-N-(3-chloro-4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
2-[4-(1,3-benzodioxol-5-yl)piperazino]-N-(3-chloro-4-fluorophenyl)acetamide
2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-fluorophenyl)acetamide
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-N-(3-chloro-4-fluorophenyl)acetamide
850472-81-0 [RN]
JS-1384
MFCD00955051 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 572.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.8±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 16.67
    ACD/KOC (pH 5.5): 142.66
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 127.49
    ACD/KOC (pH 7.4): 1090.72
    Polar Surface Area: 54 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 292.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  141.7
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54187 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 :   2.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.276E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -14.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3332
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1076  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7203  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2712
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8532
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  861 
   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 = 466.6608 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.503 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.6
      Log Koc:  2.756 

 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 = 0.471 (BCF = 2.956)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.106E+012  hours   (2.128E+011 days)
    Half-Life from Model Lake :  5.57E+013  hours   (2.321E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       8.67e-007       0.461        1000       
   Water     36.8            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement