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Search term: MF = 'C_{23}H_{20}N_{2}O_{2}S'
ChemSpider 2D Image | 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid | C23H20N2O2S

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid

  • Molecular FormulaC23H20N2O2S
  • Average mass388.482 Da
  • Monoisotopic mass388.124542 Da
  • ChemSpider ID2374027

More details:

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

2-[(3-Cyan-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutansäure [German] [ACD/IUPAC Name]
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid [ACD/IUPAC Name]
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
2-[(3-cyano-4,6-diphenylpyridin-2-yl)sulfanyl]-3-methylbutanoic acid
332040-74-1 [RN]
Acide 2-[(3-cyano-4,6-diphényl-2-pyridinyl)sulfanyl]-3-méthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methyl- [ACD/Index Name]
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)-3-methylbutanoic acid
2-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-3-methyl-butyric acid
2-[(3-cyano-4,6-diphenyl-2-pyridyl)thio]-3-methyl-butyric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00851099 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.9±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 111.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 39.52
ACD/KOC (pH 5.5): 108.98
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 1.81
ACD/KOC (pH 7.4): 5.00
Polar Surface Area: 99 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 302.3±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-010 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):  0.09478
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36451 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 :   7.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.705E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -12.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0439
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2344
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5597
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  2.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4627 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.147E+005
      Log Koc:  5.332 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+011  hours   (6.063E+009 days)
    Half-Life from Model Lake : 1.588E+012  hours   (6.615E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.000293        10.9         1000       
   Water     5.35            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  35.5            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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