ChemSpider 2D Image | [5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-2-pyrimidinyl][4-(2-hydroxyethyl)-1-piperidinyl]methanone | C24H22Cl3N3O2

[5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-2-pyrimidinyl][4-(2-hydroxyethyl)-1-piperidinyl]methanone

  • Molecular FormulaC24H22Cl3N3O2
  • Average mass490.809 Da
  • Monoisotopic mass489.077759 Da
  • ChemSpider ID9606701

More details:

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

[5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-2-pyrimidinyl][4-(2-hydroxyethyl)-1-piperidinyl]methanone [ACD/IUPAC Name]
[5-(4-Chlorophényl)-4-(2,4-dichlorophényl)-2-pyrimidinyl][4-(2-hydroxyéthyl)-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
[5-(4-Chlorphenyl)-4-(2,4-dichlorphenyl)-2-pyrimidinyl][4-(2-hydroxyethyl)-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-pyrimidinyl][4-(2-hydroxyethyl)-1-piperidinyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 333.9±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2006.67
ACD/KOC (pH 5.5): 8044.68
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2006.67
ACD/KOC (pH 7.4): 8044.68
Polar Surface Area: 66 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 362.5±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-018  (Modified Grain method)
    Subcooled liquid VP: 5.09E-015 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):  0.01052
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.647E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -16.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3355
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6005  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1858
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9579
 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):  6.79E-013 Pa (5.09E-015 mm Hg)
  Log Koa (Koawin est  ): 22.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E+006 
       Octanol/air (Koa) model:  3.5E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2219 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.114E+004
      Log Koc:  4.909 

 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 = 3.060 (BCF = 1149)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+015  hours   (5.862E+013 days)
    Half-Life from Model Lake : 1.535E+016  hours   (6.395E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000362        6.72         1000       
   Water     1.57            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  33              3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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