Found 1 result

Search term: YTBAMLUDWRYXLL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(2,5-Dichlorophenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanone | C18H19Cl2N3O2

2-(2,5-Dichlorophenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC18H19Cl2N3O2
  • Average mass380.268 Da
  • Monoisotopic mass379.085419 Da
  • ChemSpider ID12921943

More details:

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

1-Propanone, 2-(2,5-dichlorophenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
2-(2,5-Dichlorophenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
2-(2,5-Dichlorophénoxy)-1-[4-(2-pyridinyl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
2-(2,5-Dichlorphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
1-[2-(2,5-dichlorophenoxy)propanoyl]-4-(2-pyridinyl)piperazine
2-(2,5-dichlorophenoxy)-1-(4-(2-pyridyl)piperazinyl)propan-1-one
2-(2,5-Dichloro-phenoxy)-1-(4-pyridin-2-yl-piperazin-1-yl)-propan-1-one
2-(2,5-dichlorophenoxy)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
MFCD08725156

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.7±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.72
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 16.26
ACD/KOC (pH 7.4): 123.25
Polar Surface Area: 46 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 286.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  3.197
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1839
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3643  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1856
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 16.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  2.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4209 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+004
      Log Koc:  4.298 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+012  hours   (4.446E+010 days)
    Half-Life from Model Lake : 1.164E+013  hours   (4.85E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.27e-008       2.94         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement