ChemSpider 2D Image | 5-Bromo-N-{1-[4-(4-fluorophenoxy)phenyl]propyl}-6-propyl-4-pyrimidinamine | C22H23BrFN3O

5-Bromo-N-{1-[4-(4-fluorophenoxy)phenyl]propyl}-6-propyl-4-pyrimidinamine

  • Molecular FormulaC22H23BrFN3O
  • Average mass444.340 Da
  • Monoisotopic mass443.100861 Da
  • ChemSpider ID17235273

More details:

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

4-Pyrimidinamine, 5-bromo-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-propyl- [ACD/Index Name]
5-Brom-N-{1-[4-(4-fluorphenoxy)phenyl]propyl}-6-propyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-Bromo-N-{1-[4-(4-fluorophenoxy)phenyl]propyl}-6-propyl-4-pyrimidinamine [ACD/IUPAC Name]
5-Bromo-N-{1-[4-(4-fluorophénoxy)phényl]propyl}-6-propyl-4-pyrimidinamine [French] [ACD/IUPAC Name]
5-bromo-N-{1-[4-(4-fluorophenoxy)phenyl]propyl}-6-propylpyrimidin-4-amine
5-bromo-N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-propylpyrimidin-4-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL395461/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 43810.21
ACD/KOC (pH 5.5): 72274.23
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45611.70
ACD/KOC (pH 7.4): 75246.17
Polar Surface Area: 47 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 330.1±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-010  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.004017
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.165E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4315
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4064  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2799
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3185
 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):  6.52E-006 Pa (4.89E-008 mm Hg)
  Log Koa (Koawin est  ): 16.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  3.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1895 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.218E+005
      Log Koc:  5.346 

 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 = 4.354 (BCF = 2.258e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+008  hours   (8.073E+006 days)
    Half-Life from Model Lake : 2.114E+009  hours   (8.807E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.000156        7.74         1000       
   Water     0.781           4.32e+003    1000       
   Soil      55.1            8.64e+003    1000       
   Sediment  44.1            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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