ChemSpider 2D Image | 2-[(2-Chloro-6-nitrobenzyl)sulfanyl]pyridine | C12H9ClN2O2S

2-[(2-Chloro-6-nitrobenzyl)sulfanyl]pyridine

  • Molecular FormulaC12H9ClN2O2S
  • Average mass280.730 Da
  • Monoisotopic mass280.007324 Da
  • ChemSpider ID780311

More details:

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

2-[(2-Chlor-6-nitrobenzyl)sulfanyl]pyridin [German] [ACD/IUPAC Name]
2-[(2-Chloro-6-nitrobenzyl)sulfanyl]pyridine [ACD/IUPAC Name]
2-[(2-Chloro-6-nitrobenzyl)sulfanyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[[(2-chloro-6-nitrophenyl)methyl]thio]- [ACD/Index Name]
2-(2-Chloro-6-nitro-benzylsulfanyl)-pyridine
2-[(2-chloro-6-nitrobenzyl)thio]pyridine
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]pyridine
2-{[(2-CHLORO-6-NITROPHENYL)METHYL]SULFANYL}PYRIDINE
693240-96-9 [RN]

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

ZINC00468475 [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: 423.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 209.7±27.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 72.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.44
    ACD/KOC (pH 5.5): 2153.50
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 318.75
    ACD/KOC (pH 7.4): 2155.63
    Polar Surface Area: 84 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 65.8±5.0 dyne/cm
    Molar Volume: 196.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  2.338
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.900E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0281
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9884  (months      )
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3361
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1855
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8474 E-12 cm3/molecule-sec
      Half-Life =     1.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.054E+004
      Log Koc:  4.608 

 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 = 2.403 (BCF = 253.1)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.19E+005  hours   (2.163E+004 days)
    Half-Life from Model Lake : 5.662E+006  hours   (2.359E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00938         26.1         1000       
   Water     8.54            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.75            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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