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ChemSpider 2D Image | 2,2'-Furan-2,5-diylbis(5-phenyl-1,3-thiazole) | C22H14N2OS2

2,2'-Furan-2,5-diylbis(5-phenyl-1,3-thiazole)

  • Molecular FormulaC22H14N2OS2
  • Average mass386.489 Da
  • Monoisotopic mass386.054749 Da
  • ChemSpider ID12245067

More details:

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

2,2'-(2,5-Furandiyl)bis(5-phenyl-1,3-thiazol) [German] [ACD/IUPAC Name]
2,2'-(2,5-Furandiyl)bis(5-phenyl-1,3-thiazole) [ACD/IUPAC Name]
2,2'-(2,5-Furanediyl)bis(5-phényl-1,3-thiazole) [French] [ACD/IUPAC Name]
2,2'-Furan-2,5-diylbis(5-phenyl-1,3-thiazole)
Thiazole, 2,2'-(2,5-furandiyl)bis[5-phenyl- [ACD/Index Name]
5-phenyl-2-[5-(5-phenyl(1,3-thiazol-2-yl))(2-furyl)]-1,3-thiazole

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 333.9±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11468.28
ACD/KOC (pH 5.5): 28011.80
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11471.64
ACD/KOC (pH 7.4): 28020.01
Polar Surface Area: 95 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 298.8±3.0 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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-013  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.01224
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.237E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -11.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.7538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3226
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  2.96E-008 Pa (2.22E-010 mm Hg)
  Log Koa (Koawin est  ): 17.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  1.67E+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 =  60.5135 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.369E+007
      Log Koc:  7.730 

 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 = 4.242 (BCF = 1.747e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+010  hours   (5.075E+008 days)
    Half-Life from Model Lake : 1.329E+011  hours   (5.536E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00223         4.24         1000       
   Water     2.32            900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  54.3            8.1e+003     0          
     Persistence Time: 3.71e+003 hr

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