ChemSpider 2D Image | 6-({4-[3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol | C22H25F4N5O3

6-({4-[3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol

  • Molecular FormulaC22H25F4N5O3
  • Average mass483.459 Da
  • Monoisotopic mass483.189362 Da
  • ChemSpider ID3668399

More details:

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

4-Pyrimidinol, 6-[[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]amino]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1,4-dihydro- [ACD/Index Name]
6-({4-[3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluor-5-(trifluormethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol [German] [ACD/IUPAC Name]
6-({4-[3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydro-4-pyrimidinol [ACD/IUPAC Name]
6-({4-[3-(Diméthylamino)-2-hydroxypropoxy]phényl}amino)-4-{[2-fluoro-5-(trifluorométhyl)phényl]amino}-1,4-dihydro-4-pyrimidinol [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 348.8±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.66
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 25.24
Polar Surface Area: 101 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 352.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-018  (Modified Grain method)
    Subcooled liquid VP: 4.29E-015 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):  56.11
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.206E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -15.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3791
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4376  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7930
 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):  5.72E-013 Pa (4.29E-015 mm Hg)
  Log Koa (Koawin est  ): 16.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+006 
       Octanol/air (Koa) model:  1.68E+004 
   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 = 119.1784 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5844
      Log Koc:  3.767 

 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 = -0.258 (BCF = 0.5527)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.368E+014  hours   (5.7E+012 days)
    Half-Life from Model Lake : 1.492E+015  hours   (6.219E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0191          2.12         1000       
   Water     40.7            4.32e+003    1000       
   Soil      59.2            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement