ChemSpider 2D Image | MFCD02161607 | C18H15F3N2O2

MFCD02161607

  • Molecular FormulaC18H15F3N2O2
  • Average mass348.319 Da
  • Monoisotopic mass348.108551 Da
  • ChemSpider ID11003777

More details:

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

1,3-Benzenediol, 4-ethyl-6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
303095-12-7 [RN]
4-ETHYL-6-(4-PHENYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-3-YL)-1,3-BENZENEDIOL
4-Ethyl-6-[4-phenyl-5-(trifluormethyl)-1H-pyrazol-3-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-Ethyl-6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzenediol [ACD/IUPAC Name]
4-Éthyl-6-[4-phényl-5-(trifluorométhyl)-1H-pyrazol-3-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
MFCD02161607
4-Ethyl-6-(4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)benzene-1,3-diol
4-ethyl-6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 507.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 260.9±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 851.16
ACD/KOC (pH 5.5): 4351.49
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 728.95
ACD/KOC (pH 7.4): 3726.72
Polar Surface Area: 69 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 254.7±3.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.81E-010 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):  2.693
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -12.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4757
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9764  (months      )
   Biowin4 (Primary Survey Model) :   3.0865  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1413
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3463
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  8.53E+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 = 201.3813 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.827E+005
      Log Koc:  5.946 

 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 = 2.863 (BCF = 729.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.642E+011  hours   (1.518E+010 days)
    Half-Life from Model Lake : 3.974E+012  hours   (1.656E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       9.16e-005       1.27         1000       
   Water     7.38            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.83            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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