ChemSpider 2D Image | 2-[(Cyanomethyl)sulfanyl]-4-(methoxymethyl)-6-methylnicotinonitrile | C11H11N3OS

2-[(Cyanomethyl)sulfanyl]-4-(methoxymethyl)-6-methylnicotinonitrile

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID1654187

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

2-[(Cyanmethyl)sulfanyl]-4-(methoxymethyl)-6-methylnicotinonitril [German] [ACD/IUPAC Name]
2-[(Cyanomethyl)sulfanyl]-4-(methoxymethyl)-6-methylnicotinonitrile [ACD/IUPAC Name]
2-[(Cyanométhyl)sulfanyl]-4-(méthoxyméthyl)-6-méthylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(cyanomethyl)thio]-4-(methoxymethyl)-6-methyl- [ACD/Index Name]
2-(cyanomethylsulfanyl)-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
2-(cyanomethylthio)-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
2-[(cyanomethyl)sulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
2-[(cyanomethyl)thio]-4-(methoxymethyl)-6-methylnicotinonitrile
263390-38-1 [RN]
2-Cyanomethylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2114/0088765 [DBID]
EU-0052272 [DBID]
ZINC02860428 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 385.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 187.0±27.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 62.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.17
    ACD/KOC (pH 5.5): 142.58
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.17
    ACD/KOC (pH 7.4): 142.58
    Polar Surface Area: 95 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 188.1±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) =  0.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  388.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  143.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
        Subcooled liquid VP: 1.57E-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):  3572
           log Kow used: 0.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  45914 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.57E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.594E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.76  (KowWin est)
      Log Kaw used:  -10.729  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.489
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8032
       Biowin2 (Non-Linear Model)     :   0.9889
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2212  (months      )
       Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1732
       Biowin6 (MITI Non-Linear Model):   0.0277
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6918
     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):  0.00209 Pa (1.57E-005 mm Hg)
      Log Koa (Koawin est  ): 11.489
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00143 
           Octanol/air (Koa) model:  0.0757 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0492 
           Mackay model           :  0.103 
           Octanol/air (Koa) model:  0.858 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.7794 E-12 cm3/molecule-sec
          Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.907 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  553.8
          Log Koc:  2.743 
    
     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: 0.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.957E+009  hours   (8.153E+007 days)
        Half-Life from Model Lake : 2.135E+010  hours   (8.895E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       5.34e-006       23.8         1000       
       Water     45.6            1.44e+003    1000       
       Soil      54.3            2.88e+003    1000       
       Sediment  0.0938          1.3e+004     0          
         Persistence Time: 1.24e+003 hr
    
    
    
    
                        

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