ChemSpider 2D Image | 2-{2-[4-({5-Chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol | C22H19ClF3N5O3

2-{2-[4-({5-Chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol

  • Molecular FormulaC22H19ClF3N5O3
  • Average mass493.866 Da
  • Monoisotopic mass493.112854 Da
  • ChemSpider ID20567729

More details:






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

2-{2-[4-({5-Chlor-6-[3-(trifluormethyl)phenoxy]-3-pyridinyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[4-({5-Chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[4-({5-Chloro-6-[3-(trifluorométhyl)phénoxy]-3-pyridinyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]éthoxy}éthanol [French] [ACD/IUPAC Name]
2-{2-[4-({5-Chloro-6-[3-(Trifluoromethyl)phenoxy]pyridin-3-Yl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethoxy}ethanol
Ethanol, 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]- [ACD/Index Name]
03Q

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 624.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.3±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 5.98
ACD/KOC (pH 5.5): 32.10
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 211.65
ACD/KOC (pH 7.4): 1137.01
Polar Surface Area: 94 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 335.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-016  (Modified Grain method)
    Subcooled liquid VP: 2.93E-013 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):  1.329
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.464E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -18.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6355
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1323  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0957
 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):  3.91E-011 Pa (2.93E-013 mm Hg)
  Log Koa (Koawin est  ): 22.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+004 
       Octanol/air (Koa) model:  4.12E+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 = 241.5727 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  1.401E+004
      Log Koc:  4.146 

 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 = 1.148 (BCF = 14.07)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.143E+017  hours   (2.143E+016 days)
    Half-Life from Model Lake :  5.61E+018  hours   (2.338E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       2.55e-008       1.06         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr




                    

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