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ChemSpider 2D Image | [(3-Cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid | C9H8N2O2S

[(3-Cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid

  • Molecular FormulaC9H8N2O2S
  • Average mass208.237 Da
  • Monoisotopic mass208.030655 Da
  • ChemSpider ID597587

More details:

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

[(3-Cyan-6-methyl-2-pyridinyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(3-Cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[(3-cyano-6-methyl-2-pyridinyl)thio]- [ACD/Index Name]
Acide [(3-cyano-6-méthyl-2-pyridinyl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(3-Cyano-6-methyl-pyridin-2-ylsulfanyl)-acetic acid
[(3-cyano-6-methyl-2-pyridinyl)thio]acetic acid
[(3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid
[(3-cyano-6-methylpyridin-2-yl)thio]acetic acid
2-((3-Cyano-6-methylpyridin-2-yl)thio)acetic acid
2-(3-cyano-6-methyl-2-pyridylthio)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01102051 [DBID]
BIM-0016429.P001 [DBID]
CBMicro_016446 [DBID]
EU-0052208 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 413.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 203.9±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 52.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 73.1±5.0 dyne/cm
    Molar Volume: 150.4±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  4969
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.540E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -10.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9282
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4193
   Biowin6 (MITI Non-Linear Model):   0.1680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1273
 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):  0.00385 Pa (2.89E-005 mm Hg)
  Log Koa (Koawin est  ): 11.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0586 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2195 E-12 cm3/molecule-sec
      Half-Life =     1.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.36
      Log Koc:  1.675 

 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: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+009  hours   (5.553E+007 days)
    Half-Life from Model Lake : 1.454E+010  hours   (6.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.13e-006       35.6         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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