ChemSpider 2D Image | 5-chloro-6-methyl-N-phenethyl-2-pyridin-2-ylpyrimidin-4-amine | C18H17ClN4

5-chloro-6-methyl-N-phenethyl-2-pyridin-2-ylpyrimidin-4-amine

  • Molecular FormulaC18H17ClN4
  • Average mass324.807 Da
  • Monoisotopic mass324.114166 Da
  • ChemSpider ID2021770

More details:

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

4-Pyrimidinamine, 5-chloro-6-methyl-N-(2-phenylethyl)-2-(2-pyridinyl)- [ACD/Index Name]
5-Chlor-6-methyl-N-(2-phenylethyl)-2-(2-pyridinyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-Chloro-6-methyl-N-(2-phenylethyl)-2-(2-pyridinyl)-4-pyrimidinamine [ACD/IUPAC Name]
5-Chloro-6-méthyl-N-(2-phényléthyl)-2-(2-pyridinyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
5-chloro-6-methyl-N-phenethyl-2-pyridin-2-ylpyrimidin-4-amine
5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine
GNF-PF-359
HM2
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472879/

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

Maybridge3_006654 [DBID]
ZINC00108774 [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: 440.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.0±26.5 °C
Index of Refraction: 1.641
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.70
ACD/KOC (pH 5.5): 2089.10
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.20
ACD/KOC (pH 7.4): 2099.41
Polar Surface Area: 51 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 259.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-009  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  8.368
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.314E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2596
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7980  (months      )
   Biowin4 (Primary Survey Model) :   2.9545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3301
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3112
 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):  3.61E-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 15.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9505 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.398E+004
      Log Koc:  4.732 

 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 = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.303E+010  hours   (2.209E+009 days)
    Half-Life from Model Lake : 5.785E+011  hours   (2.41E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       5e-007          10.7         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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