ChemSpider 2D Image | 2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)thio]acetamide | C11H11N3OS

2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)thio]acetamide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID626427

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

166113-78-6 [RN]
2-[(3-Cyan-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)thio]acetamide
Acetamide, 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)thio]- [ACD/Index Name]
2-(3-cyano-5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio)acetamide
2-(3-Cyano-6,7-dihydro-5H-[1]pyrindin-2-ylsulfanyl)-acetamide
2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulphanyl]acetamide
AC1LETLR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/07508007 [DBID]
BAS 01862100 [DBID]
EU-0009627 [DBID]
ZERO/008066 [DBID]
ZINC00116657 [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: 454.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.5±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 62.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.09
    ACD/KOC (pH 5.5): 95.45
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.09
    ACD/KOC (pH 7.4): 95.45
    Polar Surface Area: 105 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 75.5±5.0 dyne/cm
    Molar Volume: 170.1±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  2780
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -12.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1084
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1832  (months      )
   Biowin4 (Primary Survey Model) :   3.4956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1489
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4762
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 13.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  5.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9288 E-12 cm3/molecule-sec
      Half-Life =     1.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1533
      Log Koc:  3.186 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+011  hours   (4.457E+009 days)
    Half-Life from Model Lake : 1.167E+012  hours   (4.862E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.77e-007       25.8         1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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