ChemSpider 2D Image | 2-[(Cyanomethyl)sulfanyl]-6-ethyl-5-methylnicotinonitrile | C11H11N3S

2-[(Cyanomethyl)sulfanyl]-6-ethyl-5-methylnicotinonitrile

  • Molecular FormulaC11H11N3S
  • Average mass217.290 Da
  • Monoisotopic mass217.067368 Da
  • ChemSpider ID1362978

More details:

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

2-[(Cyanmethyl)sulfanyl]-6-ethyl-5-methylnicotinonitril [German] [ACD/IUPAC Name]
2-[(Cyanomethyl)sulfanyl]-6-ethyl-5-methylnicotinonitrile [ACD/IUPAC Name]
2-[(Cyanométhyl)sulfanyl]-6-éthyl-5-méthylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(cyanomethyl)thio]-6-ethyl-5-methyl- [ACD/Index Name]
2-((cyanomethyl)thio)-6-ethyl-5-methylnicotinonitrile
2-(cyanomethylsulfanyl)-6-ethyl-5-methylpyridine-3-carbonitrile
2-(cyanomethylthio)-6-ethyl-5-methylpyridine-3-carbonitrile
2-[(CYANOMETHYL)SULFANYL]-6-ETHYL-5-METHYLPYRIDINE-3-CARBONITRILE
2-[(CYANOMETHYL)THIO]-6-ETHYL-5-METHYL-3-PYRIDINECARBONITRILE
2-[(cyanomethyl)thio]-6-ethyl-5-methylnicotinonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/25099011 [DBID]
ZINC02028094 [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: 387.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 188.0±27.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 60.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.55
    ACD/KOC (pH 5.5): 313.43
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.55
    ACD/KOC (pH 7.4): 313.43
    Polar Surface Area: 86 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 181.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  367.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2272.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -8.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2129
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1904  (months      )
   Biowin4 (Primary Survey Model) :   3.2480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2193
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8346
 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):  0.00409 Pa (3.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000733 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0258 
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7161 E-12 cm3/molecule-sec
      Half-Life =     3.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5518
      Log Koc:  3.742 

 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 = 0.851 (BCF = 7.104)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+007  hours   (6.942E+005 days)
    Half-Life from Model Lake : 1.818E+008  hours   (7.573E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000382        94.5         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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