ChemSpider 2D Image | 2-[4-(3-Chlorophenyl)-1-piperazinyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide | C19H18ClF2N3O3

2-[4-(3-Chlorophenyl)-1-piperazinyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

  • Molecular FormulaC19H18ClF2N3O3
  • Average mass409.814 Da
  • Monoisotopic mass409.100464 Da
  • ChemSpider ID1831651

More details:

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

1-Piperazineacetamide, 4-(3-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)- [ACD/Index Name]
2-[4-(3-Chlorophenyl)-1-piperazinyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide [ACD/IUPAC Name]
2-[4-(3-Chlorophényl)-1-pipérazinyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acétamide [French] [ACD/IUPAC Name]
2-[4-(3-Chlorphenyl)-1-piperazinyl]-N-(2,2-difluor-1,3-benzodioxol-5-yl)acetamid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 551.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.6±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 99.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 606.20
ACD/KOC (pH 5.5): 3176.67
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 779.11
ACD/KOC (pH 7.4): 4082.79
Polar Surface Area: 54 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 277.1±5.0 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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-011  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  12.17
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29576 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 :   9.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -12.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7090
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2936  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5476  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2589
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1889
 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):  8.17E-007 Pa (6.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67 
       Octanol/air (Koa) model:  339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 369.0241 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.869 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454
      Log Koc:  2.657 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+011  hours   (5.07E+009 days)
    Half-Life from Model Lake : 1.328E+012  hours   (5.531E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       5.09e-006       0.615        1000       
   Water     9.06            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.62e+003 hr

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