ChemSpider 2D Image | [(4,8-Dimethyl-2-quinolinyl)sulfanyl]acetonitrile | C13H12N2S

[(4,8-Dimethyl-2-quinolinyl)sulfanyl]acetonitrile

  • Molecular FormulaC13H12N2S
  • Average mass228.313 Da
  • Monoisotopic mass228.072113 Da
  • ChemSpider ID7192253

More details:






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

[(4,8-Dimethyl-2-chinolinyl)sulfanyl]acetonitril [German] [ACD/IUPAC Name]
[(4,8-Diméthyl-2-quinoléinyl)sulfanyl]acétonitrile [French] [ACD/IUPAC Name]
[(4,8-Dimethyl-2-quinolinyl)sulfanyl]acetonitrile [ACD/IUPAC Name]
[(4,8-Dimethylquinolin-2-yl)sulfanyl]acetonitrile
Acetonitrile, 2-[(4,8-dimethyl-2-quinolinyl)thio]- [ACD/Index Name]
[(4,8-dimethyl-2-quinolinyl)thio]acetonitrile
[(4,8-dimethylquinolin-2-yl)thio]acetonitrile
2-(4,8-dimethyl-2-quinolylthio)ethanenitrile
2-(4,8-dimethylquinolin-2-yl)sulfanylacetonitrile
2-[(4,8-dimethylquinolin-2-yl)sulfanyl]acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07785260 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 410.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.3±28.7 °C
Index of Refraction: 1.643
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.98
ACD/KOC (pH 5.5): 1183.54
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.10
ACD/KOC (pH 7.4): 1184.54
Polar Surface Area: 62 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 189.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  24.92
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0552
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2698
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2632
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5245 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.013E+004
      Log Koc:  4.006 

 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 = 1.852 (BCF = 71.2)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+006  hours   (9.356E+004 days)
    Half-Life from Model Lake : 2.449E+007  hours   (1.021E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00307         3.4          1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.56            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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