ChemSpider 2D Image | 6-(dimethoxymethyl)-2-mercaptonicotinonitrile | C9H10N2O2S

6-(dimethoxymethyl)-2-mercaptonicotinonitrile

  • Molecular FormulaC9H10N2O2S
  • Average mass210.253 Da
  • Monoisotopic mass210.046295 Da
  • ChemSpider ID2078218

More details:

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

175277-23-3 [RN]
3-Pyridinecarbonitrile, 6-(dimethoxymethyl)-1,2-dihydro-2-thioxo- [ACD/Index Name]
6-(dimethoxymethyl)-2-mercaptonicotinonitrile
6-(Dimethoxymethyl)-2-sulfanylpyridine-3-carbonitrile
6-(Dimethoxymethyl)-2-thioxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-(Dimethoxymethyl)-2-thioxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-(Diméthoxyméthyl)-2-thioxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
[175277-23-3] [RN]
175277-24-4 [RN]
3-PYRIDINECARBONITRILE,6-(DIMETHOXYMETHYL)-1,2-DIHYDRO-2-THIOXO-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008683 [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: 285.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 126.6±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 55.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 48.51
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.72
    Polar Surface Area: 86 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 165.2±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  1.611e+004
       log Kow used: -1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -8.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4699
   Biowin2 (Non-Linear Model)     :   0.6224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2504
   Biowin6 (MITI Non-Linear Model):   0.0665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7183
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 7.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  8.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.00065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7196 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.806 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.888E+007  hours   (1.203E+006 days)
    Half-Life from Model Lake :  3.15E+008  hours   (1.313E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000431        7.1          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr

    Click to predict properties on the Chemicalize site


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