Found 84 results

Search term: DATA_SOURCE in ('Shoichet Laboratory')
ChemSpider 2D Image | tcmdc-123778 | C12H8ClNO2S

tcmdc-123778

  • Molecular FormulaC12H8ClNO2S
  • Average mass265.715 Da
  • Monoisotopic mass264.996429 Da
  • ChemSpider ID633080

More details:

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

2-(4-CHLOROPHENYLTHIO)NICOTINIC ACID
2-[(4-Chlorophenyl)sulfanyl]nicotinic acid [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfanyl]nicotinsäure [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[(4-chlorophenyl)thio]- [ACD/Index Name]
955-54-4 [RN]
Acide 2-[(4-chlorophényl)sulfanyl]nicotinique [French] [ACD/IUPAC Name]
tcmdc-123778
[955-54-4] [RN]
2-((4-Chlorophenyl)thio)nicotinic acid
2-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid
More...

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

Maybridge1_001744 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 447.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.3±27.3 °C
Index of Refraction: 1.689
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 6.65
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.04
Polar Surface Area: 75 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 179.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  30.22
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.648 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 :   2.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.886E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -9.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4609
   Biowin2 (Non-Linear Model)     :   0.1197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3288
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6724
 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):  0.000616 Pa (4.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0735 E-12 cm3/molecule-sec
      Half-Life =     2.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1635
      Log Koc:  3.214 

 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: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.01E+007  hours   (1.671E+006 days)
    Half-Life from Model Lake : 4.375E+008  hours   (1.823E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000218        50.6         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement