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Search term: MF = 'C_{12}H_{10}F_{3}N_{3}O_{2}'
ChemSpider 2D Image | 3-{[4-AMINO-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]METHYL}BENZOIC ACID | C12H10F3N3O2

3-{[4-AMINO-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]METHYL}BENZOIC ACID

  • Molecular FormulaC12H10F3N3O2
  • Average mass285.222 Da
  • Monoisotopic mass285.072510 Da
  • ChemSpider ID12562089

More details:

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

1006471-27-7 [RN]
3-{[4-Amino-3-(trifluormethyl)-1H-pyrazol-1-yl]methyl}benzoesäure [German] [ACD/IUPAC Name]
3-{[4-Amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid [ACD/IUPAC Name]
3-{[4-AMINO-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]METHYL}BENZOIC ACID
Acide 3-{[4-amino-3-(trifluorométhyl)-1H-pyrazol-1-yl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[4-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl]- [ACD/Index Name]
3-((4-Amino-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)benzoic acid
3-[[4-amino-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
3-{[4-amino-3-(trifluoromethyl)pyrazolyl]methyl}benzoic acid
AG-B-95423
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 490.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 250.5±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 63.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 3.09
    ACD/KOC (pH 5.5): 30.98
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 189.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-007  (Modified Grain method)
    Subcooled liquid VP: 5.68E-006 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):  182.3
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -10.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0344
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0088  (months      )
   Biowin4 (Primary Survey Model) :   3.0612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1204
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3394
 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):  0.000757 Pa (5.68E-006 mm Hg)
  Log Koa (Koawin est  ): 13.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  2.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4540 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.6
      Log Koc:  2.059 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.516E+009  hours   (1.048E+008 days)
    Half-Life from Model Lake : 2.745E+010  hours   (1.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       2.98e-006       1.27         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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