ChemSpider 2D Image | 2-Prop-2-ynylsulfanyl-5,6,7,8-tetrahydro-quinoline-3-carbonitrile | C13H12N2S

2-Prop-2-ynylsulfanyl-5,6,7,8-tetrahydro-quinoline-3-carbonitrile

  • Molecular FormulaC13H12N2S
  • Average mass228.313 Da
  • Monoisotopic mass228.072113 Da
  • ChemSpider ID2145385

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

2-(2-Propin-1-ylsulfanyl)-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-(2-Propyn-1-ylsulfanyl)-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-(2-Propyn-1-ylsulfanyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-(prop-2-yn-1-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-Prop-2-ynylsulfanyl-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
3-Quinolinecarbonitrile, 5,6,7,8-tetrahydro-2-(2-propyn-1-ylthio)- [ACD/Index Name]
2-(2-propyn-1-ylthio)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
2-(2-propynylsulfanyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
2-(prop-2-yn-1-ylthio)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12406102 [DBID]
BAS 01127288 [DBID]
EU-0045032 [DBID]
ZINC03683240 [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: 358.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.9±27.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 65.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.62
    ACD/KOC (pH 5.5): 1119.52
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.62
    ACD/KOC (pH 7.4): 1119.52
    Polar Surface Area: 62 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 62.7±5.0 dyne/cm
    Molar Volume: 186.9±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-006  (Modified Grain method)
    Subcooled liquid VP: 6.24E-005 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):  14.73
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9006
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2484  (months      )
   Biowin4 (Primary Survey Model) :   3.2973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0568
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9241
 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):  0.00832 Pa (6.24E-005 mm Hg)
  Log Koa (Koawin est  ): 9.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4990 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.184E+004
      Log Koc:  4.073 

 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 = 2.058 (BCF = 114.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.529E+004  hours   (2304 days)
    Half-Life from Model Lake : 6.033E+005  hours   (2.514E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0618          13.1         1000       
   Water     10              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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