ChemSpider 2D Image | (R)-fr-140423 | C18H16F2N2O2S

(R)-fr-140423

  • Molecular FormulaC18H16F2N2O2S
  • Average mass362.394 Da
  • Monoisotopic mass362.090057 Da
  • ChemSpider ID8698048
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-fr-140423
151507-21-0 [RN]
1H-Pyrazole, 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-[4-[(R)-(1R)-methylsulfinyl]phenyl]- [ACD/Index Name]
3-(Difluormethyl)-1-(4-methoxyphenyl)-5-{4-[(R)-methylsulfinyl]phenyl}-1H-pyrazol [German] [ACD/IUPAC Name]
3-(Difluoromethyl)-1-(4-methoxyphenyl)-5-{4-[(R)-methylsulfinyl]phenyl}-1H-pyrazole [ACD/IUPAC Name]
3-(Difluorométhyl)-1-(4-méthoxyphényl)-5-{4-[(R)-méthylsulfinyl]phényl}-1H-pyrazole [French] [ACD/IUPAC Name]
FR-140423, (R)-

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

042U8ZNT9W [DBID]
UNII:042U8ZNT9W [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.03
ACD/KOC (pH 5.5): 885.94
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.03
ACD/KOC (pH 7.4): 885.94
Polar Surface Area: 63 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 272.0±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-010  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  41.34
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.382E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -13.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.5277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0710
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0292
 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):  7.27E-006 Pa (5.45E-008 mm Hg)
  Log Koa (Koawin est  ): 16.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  3.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4946 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.096E+004
      Log Koc:  4.491 

 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 = 1.194 (BCF = 15.63)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+012  hours   (9.478E+010 days)
    Half-Life from Model Lake : 2.481E+013  hours   (1.034E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       9.51e-008       1.8          1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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