InChI=1/C11H12N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h4,6H,1,5H2,2-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2073480
Empirical Formula:	C₁₁H₁₂N₂S
Molecular Weight:	204.2914
Nominal Mass:	204 Da
Average Mass:	204.2914 Da
Monoisotopic Mass:	204.072118 Da

Systematic Name:

4,6-dimethyl-2-(prop-2-en-1-ylsulfanyl)pyridine-3-carbonitrile

SMILES:

N#Cc1c(cc(nc1SC/C=C)C)C Copy

InChI:

InChI=1/C11H12N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h4,6H,1,5H2,2-3H3 Copy

InChIKey:

ZVFKNYGODAVOPX-UHFFFAOYAJ

Std. InChI:

InChI=1S/C11H12N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h4,6H,1,5H2,2-3H3 Copy

Std. InChIKey:

ZVFKNYGODAVOPX-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.42	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.42	ACD/LogD (pH 7.4):	3.42
ACD/BCF (pH 5.5):	232.01	ACD/BCF (pH 7.4):	232.02
ACD/KOC (pH 5.5):	1717.27	ACD/KOC (pH 7.4):	1717.29
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	61.98 Å²
Index of Refraction:	1.568	Molar Refractivity:	60.03 cm³
Molar Volume:	183.3 cm³	Polarizability:	23.79 10^-24cm³
Surface Tension:	48.9 dyne/cm	Density:	1.11 g/cm³
Flash Point:	148.8 °C	Enthalpy of Vaporization:	56.42 kJ/mol
Boiling Point:	322.4 °C at 760 mmHg	Vapour Pressure:	0.00028 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000431 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):  31.27
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.585E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9121
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 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):  0.0575 Pa (0.000431 mm Hg)
  Log Koa (Koawin est  ): 8.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00188 
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  0.0086 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7277 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.495 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2856
      Log Koc:  3.456 

 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 = 1.878 (BCF = 75.45)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6750  hours   (281.3 days)
    Half-Life from Model Lake : 7.376E+004  hours   (3073 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           5.36         1000       
   Water     17.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.872           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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