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ChemSpider 2D Image | 4-[2,2-Bis(1,3-benzothiazol-2-yl)vinyl]phenol | C22H14N2OS2

4-[2,2-Bis(1,3-benzothiazol-2-yl)vinyl]phenol

  • Molecular FormulaC22H14N2OS2
  • Average mass386.489 Da
  • Monoisotopic mass386.054749 Da
  • ChemSpider ID10835683

More details:

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

4-[2,2-Bis(1,3-benzothiazol-2-yl)vinyl]phenol [ACD/IUPAC Name]
4-[2,2-Bis(1,3-benzothiazol-2-yl)vinyl]phenol [German] [ACD/IUPAC Name]
4-[2,2-Bis(1,3-benzothiazol-2-yl)vinyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[2,2-bis(2-benzothiazolyl)ethenyl]- [ACD/Index Name]
4-[2,2-BIS(1,3-BENZOTHIAZOL-2-YL)ETHENYL]PHENOL

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 323.5±34.3 °C
Index of Refraction: 1.812
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15295.70
ACD/KOC (pH 5.5): 34424.80
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15055.35
ACD/KOC (pH 7.4): 33883.88
Polar Surface Area: 102 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 271.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-011 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):  0.0291
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -15.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6794
   Biowin2 (Non-Linear Model)     :   0.1721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2686
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3019
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 21.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  4.94E+008 
   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 = 131.5350 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  4.715E+007
      Log Koc:  7.673 

 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 = 3.426 (BCF = 2664)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.14E+014  hours   (1.725E+013 days)
    Half-Life from Model Lake : 4.517E+015  hours   (1.882E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       8.65e-007       0.0869       1000       
   Water     6.22            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

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