ChemSpider 2D Image | 4-(3-Cyclohexen-1-yl)-2-(ethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile | C17H20N2S

4-(3-Cyclohexen-1-yl)-2-(ethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

  • Molecular FormulaC17H20N2S
  • Average mass284.419 Da
  • Monoisotopic mass284.134705 Da
  • ChemSpider ID3146710

More details:

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

4-(3-Cyclohexen-1-yl)-2-(ethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
4-(3-Cyclohexen-1-yl)-2-(ethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
4-(3-Cyclohexén-1-yl)-2-(éthylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]pyridine-3-carbonitrile, 4-(3-cyclohexen-1-yl)-2-(ethylthio)-6,7-dihydro- [ACD/Index Name]
337500-95-5 [RN]
4-(cyclohex-3-en-1-yl)-2-(ethylsulfanyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
4-(cyclohex-3-en-1-yl)-2-(ethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
4-(cyclohex-3-en-1-yl)-2-(ethylthio)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
4-CYCLOHEX-3-EN-1-YL-2-ETHYLSULFANYL-6,7-DIHYDRO-5H-CYCLOPENTA[B]PYRIDINE-3-CARBONITRILE
4-Cyclohex-3-enyl-2-ethylsulfanyl-6,7-dihydro-5H-[1]pyrindine-3-carbonitrile
More...

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

A2479/0105337 [DBID]
EU-0073685 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±27.9 °C
Index of Refraction: 1.610
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2429.85
ACD/KOC (pH 5.5): 9225.26
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2430.14
ACD/KOC (pH 7.4): 9226.37
Polar Surface Area: 62 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 241.9±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-007  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  0.06501
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9286
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0495  (months      )
   Biowin4 (Primary Survey Model) :   3.1479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0759
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4715
 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):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.0435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8981 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 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): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.37E+005
      Log Koc:  5.137 

 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 = 3.900 (BCF = 7936)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7656  hours   (319 days)
    Half-Life from Model Lake : 8.366E+004  hours   (3486 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.012           0.978        1000       
   Water     3.11            1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement