ChemSpider 2D Image | 2-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-[2-(4-methoxyphenyl)ethyl]acetamide | C20H18F3N3O3S

2-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

  • Molecular FormulaC20H18F3N3O3S
  • Average mass437.435 Da
  • Monoisotopic mass437.102081 Da
  • ChemSpider ID563123

More details:

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

2-{[4-(2-Furyl)-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}-N-[2-(4-methoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-[2-(4-methoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-{[4-(2-Furyl)-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}-N-[2-(4-méthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-{[4-(2-Furyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
Acetamide, 2-[[4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide
2-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-[2-(4-methoxyphenyl)ethyl]acetamide
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
2-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
505064-38-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42285689 [DBID]
BAS 03153883 [DBID]
MLS000068937 [DBID]
SMR000011988 [DBID]
ZINC02799327 [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: 613.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 324.9±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 516.08
ACD/KOC (pH 5.5): 3043.46
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 516.08
ACD/KOC (pH 7.4): 3043.46
Polar Surface Area: 103 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 314.3±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) =  3.93

 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: 6.9E-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):  0.7868
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -12.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.650
      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)    :  -0.1060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4666
 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):  9.2E-008 Pa (6.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  1.1E+004 
   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 = 109.0993 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 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    :  5.108E+005
      Log Koc:  5.708 

 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 = 2.326 (BCF = 212)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.628E+011  hours   (1.095E+010 days)
    Half-Life from Model Lake : 2.867E+012  hours   (1.194E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.64e-005       2.35         1000       
   Water     4.13            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

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