ChemSpider 2D Image | 2-{[3-Cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide | C20H18F3N3O3S

2-{[3-Cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC20H18F3N3O3S
  • Average mass437.435 Da
  • Monoisotopic mass437.102081 Da
  • ChemSpider ID868986

More details:

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

2-{[3-Cyan-4-(trifluormethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[3-Cyano-4-(trifluorométhyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}-N-(2,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-cyano-6,7-dihydro-4-(trifluoromethyl)-5H-cyclopenta[b]pyridin-2-yl]thio]-N-(2,4-dimethoxyphenyl)- [ACD/Index Name]
2-((3-CYANO-4-(TRIFLUOROMETHYL)-6,7-DIHYDRO-5H-CYCLOPENTA(B)PYRIDIN-2-YL)SULFANYL)-N-(2,4-DIMETHOXYPHENYL)ACETAMIDE
2-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
2-{[3-cyano-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[b]pyridin-2-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide
2-{[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]thio}-N-(2,4-dimethoxyphenyl)acetamide
626227-27-8 [RN]
MFCD03697935 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06901333 [DBID]
ZINC00663991 [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: 563.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.4±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 104.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1255.39
    ACD/KOC (pH 5.5): 5749.58
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1255.97
    ACD/KOC (pH 7.4): 5752.23
    Polar Surface Area: 110 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 308.1±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-012  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  0.6604
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7546
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1028  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4823
 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):  7.32E-008 Pa (5.49E-010 mm Hg)
  Log Koa (Koawin est  ): 17.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41 
       Octanol/air (Koa) model:  2.2E+005 
   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 = 133.7532 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.153E+004
      Log Koc:  4.618 

 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 = 2.156 (BCF = 143.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.747E+012  hours   (3.644E+011 days)
    Half-Life from Model Lake : 9.542E+013  hours   (3.976E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       6.42e-007       1.92         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

    Click to predict properties on the Chemicalize site


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