Found 1 result

Search term: TUFDIARKCACBDM-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanone | C20H24ClN3O2

2-(4-Chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC20H24ClN3O2
  • Average mass373.876 Da
  • Monoisotopic mass373.155701 Da
  • ChemSpider ID12923599

More details:

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

1-Propanone, 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
2-(4-Chlor-3,5-dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-1-[4-(2-pyridinyl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-4-(2-pyridinyl)piperazine
2-(4-chloro-3,5-dimethylphenoxy)-1-(4-(2-pyridyl)piperazinyl)propan-1-one
2-(4-Chloro-3,5-dimethyl-phenoxy)-1-(4-pyridin-2-yl-piperazin-1-yl)-propan-1-one
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
MFCD09451437

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 102.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 9.86
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 27.89
ACD/KOC (pH 7.4): 181.62
Polar Surface Area: 46 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 307.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  1.444
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  838.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4787
   Biowin2 (Non-Linear Model)     :   0.1107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0296
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4314
 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):  1.1E-005 Pa (8.26E-008 mm Hg)
  Log Koa (Koawin est  ): 17.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  4.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0660 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.284E+004
      Log Koc:  4.516 

 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 = 2.444 (BCF = 278.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.432E+011  hours   (2.68E+010 days)
    Half-Life from Model Lake : 7.017E+012  hours   (2.924E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.55e-008       2.04         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement