ChemSpider 2D Image | 2-(3,4-Dimethylphenoxy)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone | C17H21F3N2O3

2-(3,4-Dimethylphenoxy)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

  • Molecular FormulaC17H21F3N2O3
  • Average mass358.355 Da
  • Monoisotopic mass358.150421 Da
  • ChemSpider ID2183041

More details:

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

2-(3,4-Dimethylphenoxy)-1-[5-hydroxy-3-propyl-5-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
2-(3,4-Diméthylphénoxy)-1-[5-hydroxy-3-propyl-5-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4,5-dihydro-5-hydroxy-3-propyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)- [ACD/Index Name]
1-[(3,4-dimethylphenoxy)acetyl]-3-propyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol

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

BAS 03387057 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 229.9±31.5 °C
Index of Refraction: 1.521
Molar Refractivity: 86.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.44
ACD/KOC (pH 5.5): 753.73
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.16
ACD/KOC (pH 7.4): 740.59
Polar Surface Area: 62 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 282.6±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-008 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):  1.232
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -8.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1138
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4743  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4716
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 13.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  4.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0258 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4821
      Log Koc:  3.683 

 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 = 2.592 (BCF = 390.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.329E+007  hours   (1.804E+006 days)
    Half-Life from Model Lake : 4.723E+008  hours   (1.968E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00125         3.25         1000       
   Water     3.88            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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