ChemSpider 2D Image | 3-(3-Trifluoromethylphenyl)-1H-pyrazole-1-acetic acid | C12H9F3N2O2

3-(3-Trifluoromethylphenyl)-1H-pyrazole-1-acetic acid

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID2057965

More details:

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

{3-[3-(Trifluormethyl)phenyl]-1H-pyrazol-1-yl}essigsäure [German] [ACD/IUPAC Name]
{3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetic acid [ACD/IUPAC Name]
1H-Pyrazole-1-acetic acid, 3-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-{3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetic acid
3-(3-Trifluoromethylphenyl)-1H-pyrazole-1-acetic acid
325970-02-3 [RN]
Acide {3-[3-(trifluorométhyl)phényl]-1H-pyrazol-1-yl}acétique [French] [ACD/IUPAC Name]
{3-[3-(TRIFLUOROMETHYL)PHENYL]PYRAZOL-1-YL}ACETIC ACID
1-(Carboxymethyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole, 3-[1-(Carboxymethyl)-1H-pyrazol-3-yl]benzotrifluoride
1-(Carboxymethyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole; 3-[1-(Carboxymethyl)-1H-pyrazol-3-yl]benzotrifluoride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 410.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 202.0±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.16
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 193.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.78E-005 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):  1221
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -7.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1712
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4763
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 9.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.0783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2738 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.8
      Log Koc:  2.618 

 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: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.461E+006  hours   (1.026E+005 days)
    Half-Life from Model Lake : 2.685E+007  hours   (1.119E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00405         3.99         1000       
   Water     26.2            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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