Found 1 result

Search term: DPYXHOSMLGOIIH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol | C16H14F3N5O

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol

  • Molecular FormulaC16H14F3N5O
  • Average mass349.310 Da
  • Monoisotopic mass349.115051 Da
  • ChemSpider ID679523

More details:






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

1H-Imidazol-5-ol, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluormethyl)phenyl]-1H-imidazol-5-ol [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)amino]-1-[3-(trifluorométhyl)phényl]-1H-imidazol-5-ol [French] [ACD/IUPAC Name]
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-(3-trifluoromethyl-phenyl)-3H-imidazol-4-ol
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]imidazol-4-ol
336176-35-3 [RN]

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

BAS 01095090 [DBID]
ZINC00267796 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 288.4±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 85.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 96.40
ACD/KOC (pH 5.5): 901.67
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 80.66
ACD/KOC (pH 7.4): 754.52
Polar Surface Area: 76 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 243.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.64E-009 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):  0.4864
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14814 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -12.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0522
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6860  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2362
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6771
 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):  7.52E-007 Pa (5.64E-009 mm Hg)
  Log Koa (Koawin est  ): 17.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99 
       Octanol/air (Koa) model:  6.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.435E+004
      Log Koc:  4.157 

 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 = 3.005 (BCF = 1012)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+011  hours   (8.099E+009 days)
    Half-Life from Model Lake :  2.12E+012  hours   (8.835E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       1.85e-006       1.28         1000       
   Water     3.2             4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 9.05e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement