ChemSpider 2D Image | 2-{[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-propylacetamide | C17H18F3N3O2S

2-{[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-propylacetamide

  • Molecular FormulaC17H18F3N3O2S
  • Average mass385.404 Da
  • Monoisotopic mass385.107178 Da
  • ChemSpider ID2396943

More details:

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

2-{[4-(4-Methoxyphenyl)-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}-N-propylacetamid [German] [ACD/IUPAC Name]
2-{[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-propylacetamide [ACD/IUPAC Name]
2-{[4-(4-Méthoxyphényl)-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}-N-propylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-propyl- [ACD/Index Name]
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-propylacetamide
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-propyl-acetamide
2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-propylacetamide

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

BAS 02987643 [DBID]
ZINC03645088 [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: 546.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.14
ACD/KOC (pH 5.5): 1707.32
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.14
ACD/KOC (pH 7.4): 1707.32
Polar Surface Area: 89 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 289.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  5.254
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3857
   Biowin2 (Non-Linear Model)     :   0.0394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7222  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1121
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 14.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0720 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.32E+004
      Log Koc:  4.635 

 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 = 1.875 (BCF = 74.96)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+010  hours   (6.236E+008 days)
    Half-Life from Model Lake : 1.633E+011  hours   (6.803E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.21e-005       9.14         1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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