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ChemSpider 2D Image | (3,5-Dichlorophenyl){4-[({[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}amino)methyl]-1-piperidinyl}methanone | C22H23Cl2N5O

(3,5-Dichlorophenyl){4-[({[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}amino)methyl]-1-piperidinyl}methanone

  • Molecular FormulaC22H23Cl2N5O
  • Average mass444.357 Da
  • Monoisotopic mass443.127960 Da
  • ChemSpider ID9972212

More details:

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

(3,5-Dichlorophenyl){4-[({[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}amino)methyl]-1-piperidinyl}methanone [ACD/IUPAC Name]
(3,5-Dichlorophényl){4-[({[6-(1H-pyrazol-1-yl)-2-pyridinyl]méthyl}amino)méthyl]-1-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
(3,5-dichlorophenyl){4-[({[6-(1H-pyrazol-1-yl)pyridin-2-yl]methyl}amino)methyl]piperidin-1-yl}methanone
(3,5-Dichlorphenyl){4-[({[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl}amino)methyl]-1-piperidinyl}methanon [German] [ACD/IUPAC Name]
Methanone, (3,5-dichlorophenyl)[4-[[[[6-(1H-pyrazol-1-yl)-2-pyridinyl]methyl]amino]methyl]-1-piperidinyl]- [ACD/Index Name]
(3,5-Dichloro-phenyl)-(4-{[(6-pyrazol-1-yl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-methanone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL341628/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.4±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 120.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 26.56
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 180.91
ACD/KOC (pH 7.4): 1127.94
Polar Surface Area: 63 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 324.1±7.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.27E-010 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):  6.785
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -19.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3806
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3121
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9988
 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):  4.36E-008 Pa (3.27E-010 mm Hg)
  Log Koa (Koawin est  ): 22.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.8 
       Octanol/air (Koa) model:  7.59E+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 = 151.2306 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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    :  5.179E+005
      Log Koc:  5.714 

 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 = 1.443 (BCF = 27.76)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+018  hours   (1.078E+017 days)
    Half-Life from Model Lake : 2.823E+019  hours   (1.176E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       5.1e-012        1.7          1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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