ChemSpider 2D Image | 2-[(Cyanomethyl)sulfanyl]-4-[(1S)-3-cyclohexen-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile | C17H17N3S

2-[(Cyanomethyl)sulfanyl]-4-[(1S)-3-cyclohexen-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID5420158

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(Cyanmethyl)sulfanyl]-4-[(1S)-3-cyclohexen-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-[(Cyanomethyl)sulfanyl]-4-[(1S)-3-cyclohexen-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-[(Cyanométhyl)sulfanyl]-4-[(1S)-3-cyclohexén-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]pyridine-3-carbonitrile, 2-[(cyanomethyl)thio]-4-[(1S)-3-cyclohexen-1-yl]-6,7-dihydro- [ACD/Index Name]

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

ZINC03894104 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 434.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.5±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.55
ACD/KOC (pH 5.5): 2497.60
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.55
ACD/KOC (pH 7.4): 2497.61
Polar Surface Area: 86 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 235.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-009  (Modified Grain method)
    Subcooled liquid VP: 3.07E-007 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):  1.01
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -8.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2304
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9429  (months      )
   Biowin4 (Primary Survey Model) :   3.0668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5511
 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):  4.09E-005 Pa (3.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0733 
       Octanol/air (Koa) model:  4.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8298 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.528E+005
      Log Koc:  5.403 

 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 = 2.768 (BCF = 586.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.497E+007  hours   (1.04E+006 days)
    Half-Life from Model Lake : 2.724E+008  hours   (1.135E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000808        1            1000       
   Water     7.81            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.71            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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