ChemSpider 2D Image | 1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}ethanone | C19H12F3N3O3S

1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}ethanone

  • Molecular FormulaC19H12F3N3O3S
  • Average mass419.377 Da
  • Monoisotopic mass419.055145 Da
  • ChemSpider ID1059057

More details:

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

1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(3-Nitrophényl)-2-{[4-phényl-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3-nitrophenyl)-2-[[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio]- [ACD/Index Name]
1-(3-nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}ethanone
1-(3-NITROPHENYL)-2-{[4-PHENYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}ETHAN-1-ONE
1-(3-NITROPHENYL)-2-{[4-PHENYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}ETHANONE

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

MLS000581703 [DBID]
SMR000200634 [DBID]
ZINC01073116 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 542.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 100.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2260.09
ACD/KOC (pH 5.5): 8759.49
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2260.09
ACD/KOC (pH 7.4): 8759.49
Polar Surface Area: 114 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 281.4±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-011  (Modified Grain method)
    Subcooled liquid VP: 9.6E-009 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):  0.1444
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.946E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1427
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5894  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4216
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  1.28E-006 Pa (9.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4632 E-12 cm3/molecule-sec
      Half-Life =     1.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.21E+005
      Log Koc:  5.083 

 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 = 1.901 (BCF = 79.54)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+009  hours   (4.307E+007 days)
    Half-Life from Model Lake : 1.128E+010  hours   (4.698E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00025         27.1         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.11            3.89e+004    0          
     Persistence Time: 8.54e+003 hr

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