ChemSpider 2D Image | 2-[(3-Chlorobenzyl)sulfanyl]nicotinic acid | C13H10ClNO2S

2-[(3-Chlorobenzyl)sulfanyl]nicotinic acid

  • Molecular FormulaC13H10ClNO2S
  • Average mass279.742 Da
  • Monoisotopic mass279.012085 Da
  • ChemSpider ID3349067

More details:

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

2-[(3-Chlorbenzyl)sulfanyl]nicotinsäure [German] [ACD/IUPAC Name]
2-[(3-Chlorobenzyl)sulfanyl]nicotinic acid [ACD/IUPAC Name]
2-{[(3-chlorophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 2-[[(3-chlorophenyl)methyl]thio]- [ACD/Index Name]
Acide 2-[(3-chlorobenzyl)sulfanyl]nicotinique [French] [ACD/IUPAC Name]
2-((3-chlorobenzyl)thio)nicotinic acid
2-(3-Chloro-benzylsulfanyl)-nicotinic acid
2-[(3-chlorobenzyl)sulfanyl]pyridine-3-carboxylic acid
2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
2-[(3-chlorophenyl)methylthio]pyridine-3-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 457.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 230.3±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 73.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 1.95
    ACD/KOC (pH 5.5): 10.62
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.74
    Polar Surface Area: 75 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 69.1±5.0 dyne/cm
    Molar Volume: 195.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.4E-006 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):  10.06
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3618 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 :   9.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -9.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4542
   Biowin2 (Non-Linear Model)     :   0.1002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2481  (months      )
   Biowin4 (Primary Survey Model) :   3.2678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2314
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6651
 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):  0.00032 Pa (2.4E-006 mm Hg)
  Log Koa (Koawin est  ): 13.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00937 
       Octanol/air (Koa) model:  3.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.253 
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0968 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3016
      Log Koc:  3.479 

 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: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+008  hours   (4.237E+006 days)
    Half-Life from Model Lake : 1.109E+009  hours   (4.622E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       6.57e-005       21.2         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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