ChemSpider 2D Image | 2-{[3-Cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetamide | C17H14F3N3O3S

2-{[3-Cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetamide

  • Molecular FormulaC17H14F3N3O3S
  • Average mass397.372 Da
  • Monoisotopic mass397.070801 Da
  • ChemSpider ID868218

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

2-{[3-Cyan-6-(3,4-dimethoxyphenyl)-4-(trifluormethyl)-2-pyridinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetamide [ACD/IUPAC Name]
2-{[3-Cyano-6-(3,4-diméthoxyphényl)-4-(trifluorométhyl)-2-pyridinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]thio]- [ACD/Index Name]
2-((3-CYANO-6-(3,4-DIMETHOXYPHENYL)-4-(TRIFLUOROMETHYL)-2-PYRIDINYL)SULFANYL)ACETAMIDE
2-[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetamide
2-{[3-Cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
497941-38-5 [RN]
AC1LJPWE
AGN-PC-0JZ8UW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/14145004 [DBID]
BAS 06900917 [DBID]
ZINC00662372 [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: 562.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.9±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.44
    ACD/KOC (pH 5.5): 608.38
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.44
    ACD/KOC (pH 7.4): 608.38
    Polar Surface Area: 124 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 274.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  51.67
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -14.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6643
   Biowin2 (Non-Linear Model)     :   0.8688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2204
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7504
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0428 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.625E+004
      Log Koc:  4.559 

 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 = 0.674 (BCF = 4.722)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.26E+013  hours   (1.775E+012 days)
    Half-Life from Model Lake : 4.647E+014  hours   (1.936E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       9.89e-008       8.27         1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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