ChemSpider 2D Image | 3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxy-2-methylphenyl)propanamide | C20H18F3N3O3S

3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxy-2-methylphenyl)propanamide

  • Molecular FormulaC20H18F3N3O3S
  • Average mass437.435 Da
  • Monoisotopic mass437.102081 Da
  • ChemSpider ID985995

More details:

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

3-{[4-(2-Furyl)-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxy-2-methylphenyl)propanamid [German] [ACD/IUPAC Name]
3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxy-2-methylphenyl)propanamide [ACD/IUPAC Name]
3-{[4-(2-Furyl)-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}-N-(4-méthoxy-2-méthylphényl)propanamide [French] [ACD/IUPAC Name]
3-{[4-(2-Furyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxy-2-methylphenyl)propanamide
Propanamide, 3-[[4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(4-methoxy-2-methylphenyl)- [ACD/Index Name]
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-(4-methoxy-2-methyl-phenyl)-propionamide
3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(4-methoxy-2-methylphenyl)propanamide
3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxy-2-methylphenyl)propanamide

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

BAS 03609432 [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: 597.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.3±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 675.14
ACD/KOC (pH 5.5): 3688.47
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 675.33
ACD/KOC (pH 7.4): 3689.52
Polar Surface Area: 103 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 313.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 6.91E-010 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):  0.683
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4156
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5323  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6212
 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):  9.21E-008 Pa (6.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  3.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.3546 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.018E+005
      Log Koc:  5.008 

 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 = 2.382 (BCF = 240.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.653E+010  hours   (3.189E+009 days)
    Half-Life from Model Lake : 8.349E+011  hours   (3.479E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       5.57e-005       1.97         1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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