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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

More details:






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
More...

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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