ChemSpider 2D Image | 4-Chloro-6-{4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-pyrimidinamine | C20H23ClN6O2

4-Chloro-6-{4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-pyrimidinamine

  • Molecular FormulaC20H23ClN6O2
  • Average mass414.889 Da
  • Monoisotopic mass414.157104 Da
  • ChemSpider ID2784431

More details:

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

2-Pyrimidinamine, 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl]- [ACD/Index Name]
4-Chlor-6-{4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Chloro-6-{4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-pyrimidinamine [ACD/IUPAC Name]
4-Chloro-6-{4-[3-(2,5-diméthoxyphényl)-1H-pyrazol-5-yl]-1-pipéridinyl}-2-pyrimidinamine [French] [ACD/IUPAC Name]
1026092-90-9 [RN]
4-CHLORO-6-(4-(5-(2,5-DIMETHOXYPHENYL)-1H-PYRAZOL-3-YL)PIPERIDINO)-2-PYRIMIDINAMINE
4-chloro-6-{4-[5-(2,5-dimethoxyphenyl)-1H-pyrazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
4-chloro-6-{4-[5-(2,5-dimethoxyphenyl)-1H-pyrazol-3-yl]piperidino}-2-pyrimidinamine
4-chloro-6-{4-[5-(2,5-dimethoxyphenyl)-1H-pyrazol-3-yl]piperidino}-2-pyrimidinylamine
MFCD05668937 [MDL number]

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

MLS000327499 [DBID]
SMR000180456 [DBID]
ZINC04025205 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 694.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.7±3.0 kJ/mol
    Flash Point: 373.8±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 181.98
    ACD/KOC (pH 5.5): 1338.89
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 236.07
    ACD/KOC (pH 7.4): 1736.83
    Polar Surface Area: 102 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 311.4±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.15E-011 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):  1.752
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.079E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -11.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2471
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4949  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2570
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7605
 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):  8.2E-009 Pa (6.15E-011 mm Hg)
  Log Koa (Koawin est  ): 15.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  705 
   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 = 228.7884 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 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    :  7270
      Log Koc:  3.862 

 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 = 2.140 (BCF = 138.1)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+010  hours   (1.192E+009 days)
    Half-Life from Model Lake :  3.12E+011  hours   (1.3E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00161         1.12         1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.884           3.89e+004    0          
     Persistence Time: 7.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement