Found 185 results

Search term: MF = 'C_{20}H_{15}F_{3}N_{2}OS'
ChemSpider 2D Image | 2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-phenylethanone | C20H15F3N2OS

2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-phenylethanone

  • Molecular FormulaC20H15F3N2OS
  • Average mass388.406 Da
  • Monoisotopic mass388.085724 Da
  • ChemSpider ID1665967

More details:

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

2-{[4-(4-Methylphenyl)-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
2-{[4-(4-Méthylphényl)-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-(4-methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-1-phenyl- [ACD/Index Name]
2-{[4-(4-methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-phenylethanone
2-{[4-(4-METHYLPHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}-1-PHENYLETHAN-1-ONE
2-{[4-(4-METHYLPHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}-1-PHENYLETHANONE

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

ZINC02875491 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 516.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6953.90
ACD/KOC (pH 5.5): 19582.05
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6953.90
ACD/KOC (pH 7.4): 19582.05
Polar Surface Area: 68 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 286.0±5.0 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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  0.1314
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -7.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2318
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7526  (months      )
   Biowin4 (Primary Survey Model) :   2.9271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1004
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6377
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  2.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9196 E-12 cm3/molecule-sec
      Half-Life =     0.897 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.699E+005
      Log Koc:  5.230 

 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 = 2.462 (BCF = 290)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+006  hours   (1.479E+005 days)
    Half-Life from Model Lake : 3.873E+007  hours   (1.614E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.0114          21.5         1000       
   Water     5.41            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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