Found 580 results

Search term: MF = 'C_{16}H_{16}F_{3}N_{5}O_{2}'
ChemSpider 2D Image | 1-(2-Amino-6-methyl-4-pyrimidinyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol | C16H16F3N5O2

1-(2-Amino-6-methyl-4-pyrimidinyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol

  • Molecular FormulaC16H16F3N5O2
  • Average mass367.326 Da
  • Monoisotopic mass367.125610 Da
  • ChemSpider ID3546994

More details:

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

1-(2-Amino-6-methyl-4-pyrimidinyl)-3-(4-methoxyphenyl)-5-(trifluormethyl)-4,5-dihydro-1H-pyrazol-5-ol [German] [ACD/IUPAC Name]
1-(2-Amino-6-methyl-4-pyrimidinyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol [ACD/IUPAC Name]
1-(2-Amino-6-méthyl-4-pyrimidinyl)-3-(4-méthoxyphényl)-5-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-5-ol [French] [ACD/IUPAC Name]
1-(2-amino-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
1H-Pyrazol-5-ol, 1-(2-amino-6-methyl-4-pyrimidinyl)-4,5-dihydro-3-(4-methoxyphenyl)-5-(trifluoromethyl)- [ACD/Index Name]
2-(2-AMINO-6-METHYLPYRIMIDIN-4-YL)-5-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-4H-PYRAZOL-3-OL

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

ASN 13119726 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 556.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 33.61
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.39
ACD/KOC (pH 7.4): 228.36
Polar Surface Area: 97 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 247.8±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  6.777
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.935 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1789
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3944  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1207
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6465
 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):  3.31E-007 Pa (2.48E-009 mm Hg)
  Log Koa (Koawin est  ): 13.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07 
       Octanol/air (Koa) model:  7.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8995 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1116
      Log Koc:  3.048 

 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 = 1.875 (BCF = 74.98)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.719E+008  hours   (2.8E+007 days)
    Half-Life from Model Lake :  7.33E+009  hours   (3.054E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00131         1.26         1000       
   Water     5.5             4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.384           3.89e+004    0          
     Persistence Time: 6.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement